# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_p14062_final
_database_code_depnum_ccdc_archive 'CCDC 1511368'
_audit_update_record             
;
2016-10-24 deposited with the CCDC.
2016-12-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        '[SiP(iPr)2P(NMe)]FeNH2'
_chemical_name_common            'Compound 5'
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C35 H53 Fe N2 P3 Si'
_chemical_formula_weight         678.64

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y, z'
'-x+1/2, y, z+1/2'

_cell_length_a                   17.8087(5)
_cell_length_b                   11.3207(3)
_cell_length_c                   17.3127(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3490.36(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9894
_cell_measurement_theta_min      2.43
_cell_measurement_theta_max      35.42

_exptl_crystal_description       block
_exptl_crystal_colour            red-orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.291
_exptl_crystal_F_000             1448
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.631
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7129
_exptl_absorpt_correction_T_max  0.7471
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker Photon 100 CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            101085
_diffrn_reflns_av_unetI/netI     0.0453
_diffrn_reflns_av_R_equivalents  0.0536
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.910
_diffrn_reflns_theta_max         36.338
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             16906
_reflns_number_gt                14017
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.949
_reflns_Friedel_fraction_max     0.999
_reflns_Friedel_fraction_full    0.999

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0392P)²+0.6565P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.020(11)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         16906
_refine_ls_number_parameters     425
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0571
_refine_ls_R_factor_gt           0.0393
_refine_ls_wR_factor_ref         0.0845
_refine_ls_wR_factor_gt          0.0784
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.57950(2) 0.30677(2) 0.55981(2) 0.01076(5) Uani 1 1 d . . . . .
P2 P 0.48002(3) 0.23252(4) 0.48682(3) 0.01248(8) Uani 1 1 d . . . . .
P3 P 0.68594(2) 0.19509(4) 0.56120(4) 0.01214(7) Uani 1 1 d . . . . .
P1 P 0.59514(3) 0.50658(4) 0.56153(4) 0.01741(9) Uani 1 1 d . . . . .
Si1 Si 0.62387(3) 0.33698(5) 0.43606(3) 0.01440(10) Uani 1 1 d . . . . .
N1 N 0.55332(12) 0.28477(18) 0.66740(12) 0.0233(4) Uani 1 1 d D . . . .
N3 N 0.72573(10) -0.01474(16) 0.67962(11) 0.0195(3) Uani 1 1 d . . . . .
C32 C 0.77634(12) 0.3310(2) 0.36595(13) 0.0212(4) Uani 1 1 d . . . . .
H32 H 0.7581 0.3770 0.3240 0.025 Uiso 1 1 calc R U . . .
C22 C 0.48360(13) 0.0716(2) 0.35753(13) 0.0205(4) Uani 1 1 d . . . . .
H22 H 0.4395 0.0345 0.3766 0.025 Uiso 1 1 calc R U . . .
C23 C 0.51803(14) 0.0300(2) 0.29054(14) 0.0272(5) Uani 1 1 d . . . . .
H23 H 0.4983 -0.0375 0.2650 0.033 Uiso 1 1 calc R U . . .
C21 C 0.51459(11) 0.16851(17) 0.39642(12) 0.0152(3) Uani 1 1 d . . . . .
C35 C 0.83102(12) 0.19697(19) 0.48826(15) 0.0220(4) Uani 1 1 d . . . . .
H35 H 0.8497 0.1513 0.5301 0.026 Uiso 1 1 calc R U . . .
C36 C 0.75621(10) 0.23481(16) 0.48796(13) 0.0146(3) Uani 1 1 d . . . . .
C26 C 0.57870(11) 0.22652(19) 0.36741(12) 0.0169(3) Uani 1 1 d . . . . .
C223 C 0.38091(13) 0.1599(2) 0.60179(14) 0.0240(4) Uani 1 1 d . . . . .
H22A H 0.3541 0.0949 0.6269 0.036 Uiso 1 1 calc R U . . .
H22B H 0.3446 0.2182 0.5829 0.036 Uiso 1 1 calc R U . . .
H22C H 0.4147 0.1975 0.6391 0.036 Uiso 1 1 calc R U . . .
C211 C 0.40140(12) 0.32936(19) 0.45195(13) 0.0184(4) Uani 1 1 d . . . . .
H211 H 0.3819 0.3735 0.4978 0.022 Uiso 1 1 calc R U . . .
C24 C 0.58088(14) 0.0865(3) 0.26086(15) 0.0299(5) Uani 1 1 d . . . . .
H24 H 0.6039 0.0580 0.2150 0.036 Uiso 1 1 calc R U . . .
C33 C 0.85098(13) 0.2932(2) 0.36581(15) 0.0238(4) Uani 1 1 d . . . . .
H33 H 0.8831 0.3130 0.3240 0.029 Uiso 1 1 calc R U . . .
C222 C 0.48059(11) 0.01577(18) 0.56090(17) 0.0217(4) Uani 1 1 d . . . . .
H22D H 0.5146 0.0483 0.6000 0.033 Uiso 1 1 calc R U . . .
H22E H 0.5099 -0.0130 0.5168 0.033 Uiso 1 1 calc R U . . .
H22F H 0.4520 -0.0498 0.5833 0.033 Uiso 1 1 calc R U . . .
C25 C 0.61002(14) 0.1849(2) 0.29828(13) 0.0260(5) Uani 1 1 d . . . . .
H25 H 0.6520 0.2248 0.2766 0.031 Uiso 1 1 calc R U . . .
C221 C 0.42660(11) 0.11184(18) 0.53392(13) 0.0173(4) Uani 1 1 d . . . . .
H221 H 0.3913 0.0769 0.4953 0.021 Uiso 1 1 calc R U . . .
C315 C 0.71152(13) 0.10369(19) 0.70969(13) 0.0207(4) Uani 1 1 d . . . . .
H31A H 0.7381 0.1134 0.7595 0.025 Uiso 1 1 calc R U . . .
H31B H 0.6571 0.1133 0.7193 0.025 Uiso 1 1 calc R U . . .
C213 C 0.42990(14) 0.4211(2) 0.39432(17) 0.0282(5) Uani 1 1 d . . . . .
H21A H 0.4496 0.3810 0.3484 0.042 Uiso 1 1 calc R U . . .
H21B H 0.4699 0.4679 0.4182 0.042 Uiso 1 1 calc R U . . .
H21C H 0.3885 0.4733 0.3793 0.042 Uiso 1 1 calc R U . . .
C31 C 0.72783(11) 0.30226(17) 0.42689(12) 0.0157(3) Uani 1 1 d . . . . .
C11 C 0.61478(12) 0.4973(2) 0.40505(15) 0.0237(5) Uani 1 1 d . . . . .
C316 C 0.73774(12) 0.19887(18) 0.65361(12) 0.0177(4) Uani 1 1 d . . . . .
H31C H 0.7920 0.1881 0.6432 0.021 Uiso 1 1 calc R U . . .
H31D H 0.7310 0.2774 0.6779 0.021 Uiso 1 1 calc R U . . .
C34 C 0.87787(13) 0.2266(2) 0.42704(16) 0.0251(4) Uani 1 1 d . . . . .
H34 H 0.9287 0.2011 0.4272 0.030 Uiso 1 1 calc R U . . .
C12 C 0.62194(15) 0.5423(3) 0.32972(17) 0.0351(6) Uani 1 1 d . . . . .
H12 H 0.6289 0.4898 0.2875 0.042 Uiso 1 1 calc R U . . .
C313 C 0.67410(13) -0.04242(19) 0.61739(14) 0.0223(4) Uani 1 1 d . . . . .
H31E H 0.6220 -0.0298 0.6356 0.027 Uiso 1 1 calc R U . . .
H31F H 0.6795 -0.1269 0.6037 0.027 Uiso 1 1 calc R U . . .
C314 C 0.71799(16) -0.1019(2) 0.74110(17) 0.0330(6) Uani 1 1 d . . . . .
H31G H 0.7531 -0.0832 0.7830 0.049 Uiso 1 1 calc R U . . .
H31H H 0.7292 -0.1807 0.7207 0.049 Uiso 1 1 calc R U . . .
H31I H 0.6665 -0.1004 0.7610 0.049 Uiso 1 1 calc R U . . .
C123 C 0.75020(13) 0.5286(2) 0.57630(14) 0.0269(5) Uani 1 1 d . . . . .
H12A H 0.7927 0.5701 0.5998 0.040 Uiso 1 1 calc R U . . .
H12B H 0.7492 0.5447 0.5207 0.040 Uiso 1 1 calc R U . . .
H12C H 0.7556 0.4434 0.5849 0.040 Uiso 1 1 calc R U . . .
C212 C 0.33490(13) 0.2634(2) 0.41651(17) 0.0298(5) Uani 1 1 d . . . . .
H21D H 0.2974 0.3205 0.3984 0.045 Uiso 1 1 calc R U . . .
H21E H 0.3123 0.2118 0.4555 0.045 Uiso 1 1 calc R U . . .
H21F H 0.3524 0.2156 0.3728 0.045 Uiso 1 1 calc R U . . .
C121 C 0.67735(14) 0.57132(19) 0.61289(14) 0.0238(4) Uani 1 1 d . . . . .
H121 H 0.6750 0.6591 0.6066 0.029 Uiso 1 1 calc R U . . .
C16 C 0.60488(12) 0.57676(19) 0.46621(15) 0.0239(5) Uani 1 1 d . . . . .
C312 C 0.68733(12) 0.03212(17) 0.54571(12) 0.0181(4) Uani 1 1 d . . . . .
H31J H 0.6484 0.0120 0.5071 0.022 Uiso 1 1 calc R U . . .
H31K H 0.7366 0.0102 0.5235 0.022 Uiso 1 1 calc R U . . .
C13 C 0.61890(18) 0.6646(3) 0.3167(2) 0.0469(9) Uani 1 1 d . . . . .
H13 H 0.6223 0.6941 0.2655 0.056 Uiso 1 1 calc R U . . .
C15 C 0.60475(17) 0.6992(2) 0.4527(2) 0.0382(7) Uani 1 1 d . . . . .
H15 H 0.6003 0.7528 0.4947 0.046 Uiso 1 1 calc R U . . .
C122 C 0.6768(2) 0.5441(2) 0.69928(16) 0.0415(7) Uani 1 1 d . . . . .
H12D H 0.6702 0.4589 0.7070 0.062 Uiso 1 1 calc R U . . .
H12E H 0.6353 0.5866 0.7240 0.062 Uiso 1 1 calc R U . . .
H12F H 0.7245 0.5692 0.7223 0.062 Uiso 1 1 calc R U . . .
C14 C 0.61111(19) 0.7419(3) 0.3773(2) 0.0476(9) Uani 1 1 d . . . . .
H14 H 0.6101 0.8245 0.3679 0.057 Uiso 1 1 calc R U . . .
C113 C 0.4441(2) 0.5456(4) 0.5966(3) 0.0274(9) Uani 0.676(8) 1 d . . P A 1
H11A H 0.4061 0.5776 0.6318 0.041 Uiso 0.676(8) 1 calc R U P A 1
H11B H 0.4396 0.4593 0.5947 0.041 Uiso 0.676(8) 1 calc R U P A 1
H11C H 0.4364 0.5781 0.5447 0.041 Uiso 0.676(8) 1 calc R U P A 1
C111 C 0.52183(18) 0.5790(3) 0.6253(2) 0.0198(8) Uani 0.676(8) 1 d . . P A 1
H111 H 0.5285 0.5533 0.6801 0.024 Uiso 0.676(8) 1 calc R U P A 1
C112 C 0.5159(6) 0.7126(8) 0.6208(7) 0.059(3) Uani 0.676(8) 1 d . . P A 1
H11D H 0.5227 0.7381 0.5672 0.089 Uiso 0.676(8) 1 calc R U P A 1
H11E H 0.5548 0.7484 0.6533 0.089 Uiso 0.676(8) 1 calc R U P A 1
H11F H 0.4662 0.7375 0.6391 0.089 Uiso 0.676(8) 1 calc R U P A 1
C116 C 0.4568(4) 0.5142(7) 0.6399(6) 0.0260(19) Uani 0.324(8) 1 d . . P A 2
H11G H 0.4851 0.5108 0.6884 0.039 Uiso 0.324(8) 1 calc R U P A 2
H11H H 0.4483 0.4338 0.6208 0.039 Uiso 0.324(8) 1 calc R U P A 2
H11I H 0.4084 0.5529 0.6490 0.039 Uiso 0.324(8) 1 calc R U P A 2
C114 C 0.5012(4) 0.5841(6) 0.5804(5) 0.0190(17) Uani 0.324(8) 1 d . . P A 2
H114 H 0.4726 0.6077 0.5331 0.023 Uiso 0.324(8) 1 calc R U P A 2
C115 C 0.5301(10) 0.7103(14) 0.6464(9) 0.024(2) Uani 0.324(8) 1 d . . P A 2
H11J H 0.4942 0.7167 0.6891 0.036 Uiso 0.324(8) 1 calc R U P A 2
H11K H 0.5305 0.7843 0.6170 0.036 Uiso 0.324(8) 1 calc R U P A 2
H11L H 0.5804 0.6950 0.6670 0.036 Uiso 0.324(8) 1 calc R U P A 2
H2N1 H 0.518(2) 0.303(4) 0.701(2) 0.058(13) Uiso 1 1 d D . . . .
H1N1 H 0.559(2) 0.222(3) 0.696(2) 0.065(13) Uiso 1 1 d D . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N1 1.936(2) . ?
Fe1 P3 2.2786(5) . ?
Fe1 P1 2.2793(5) . ?
Fe1 Si1 2.3089(7) . ?
Fe1 P2 2.3329(6) . ?
P2 C21 1.831(2) . ?
P2 C221 1.854(2) . ?
P2 C211 1.878(2) . ?
P3 C36 1.837(2) . ?
P3 C316 1.847(2) . ?
P3 C312 1.8644(19) . ?
P1 C16 1.840(2) . ?
P1 C121 1.863(2) . ?
P1 C111 1.896(3) . ?
P1 C114 1.916(6) . ?
Si1 C11 1.900(2) . ?
Si1 C31 1.899(2) . ?
Si1 C26 1.904(2) . ?
N3 C313 1.451(3) . ?
N3 C314 1.458(3) . ?
N3 C315 1.460(3) . ?
C32 C33 1.397(3) . ?
C32 C31 1.402(3) . ?
C22 C23 1.394(3) . ?
C22 C21 1.401(3) . ?
C23 C24 1.388(4) . ?
C21 C26 1.410(3) . ?
C35 C34 1.390(3) . ?
C35 C36 1.400(3) . ?
C36 C31 1.399(3) . ?
C26 C25 1.402(3) . ?
C223 C221 1.529(3) . ?
C211 C213 1.527(3) . ?
C211 C212 1.529(3) . ?
C24 C25 1.389(4) . ?
C33 C34 1.386(4) . ?
C222 C221 1.525(3) . ?
C315 C316 1.524(3) . ?
C11 C16 1.401(4) . ?
C11 C12 1.406(3) . ?
C12 C13 1.403(4) . ?
C313 C312 1.519(3) . ?
C123 C121 1.523(4) . ?
C121 C122 1.527(4) . ?
C16 C15 1.406(3) . ?
C13 C14 1.374(6) . ?
C15 C14 1.395(5) . ?
C113 C111 1.518(5) . ?
C111 C112 1.519(9) . ?
C116 C114 1.522(11) . ?
C114 C115 1.900(16) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Fe1 P3 96.82(7) . . ?
N1 Fe1 P1 98.31(7) . . ?
P3 Fe1 P1 116.673(18) . . ?
N1 Fe1 Si1 173.77(6) . . ?
P3 Fe1 Si1 78.89(2) . . ?
P1 Fe1 Si1 79.82(2) . . ?
N1 Fe1 P2 106.97(6) . . ?
P3 Fe1 P2 115.95(2) . . ?
P1 Fe1 P2 117.22(2) . . ?
Si1 Fe1 P2 79.08(2) . . ?
C21 P2 C221 104.88(10) . . ?
C21 P2 C211 101.95(9) . . ?
C221 P2 C211 100.89(10) . . ?
C21 P2 Fe1 110.50(7) . . ?
C221 P2 Fe1 114.64(7) . . ?
C211 P2 Fe1 122.01(7) . . ?
C36 P3 C316 104.60(10) . . ?
C36 P3 C312 97.70(9) . . ?
C316 P3 C312 98.10(9) . . ?
C36 P3 Fe1 115.06(6) . . ?
C316 P3 Fe1 114.31(7) . . ?
C312 P3 Fe1 123.95(7) . . ?
C16 P1 C121 100.61(10) . . ?
C16 P1 C111 113.61(14) . . ?
C121 P1 C111 95.35(14) . . ?
C16 P1 C114 92.1(2) . . ?
C121 P1 C114 115.1(2) . . ?
C16 P1 Fe1 115.37(8) . . ?
C121 P1 Fe1 119.51(8) . . ?
C111 P1 Fe1 110.64(10) . . ?
C114 P1 Fe1 110.5(2) . . ?
C11 Si1 C31 104.90(9) . . ?
C11 Si1 C26 114.53(10) . . ?
C31 Si1 C26 102.93(9) . . ?
C11 Si1 Fe1 112.01(8) . . ?
C31 Si1 Fe1 112.36(7) . . ?
C26 Si1 Fe1 109.72(7) . . ?
C313 N3 C314 109.65(19) . . ?
C313 N3 C315 110.69(17) . . ?
C314 N3 C315 110.16(19) . . ?
C33 C32 C31 121.1(2) . . ?
C23 C22 C21 119.4(2) . . ?
C24 C23 C22 120.5(2) . . ?
C22 C21 C26 120.86(19) . . ?
C22 C21 P2 126.04(16) . . ?
C26 C21 P2 113.10(15) . . ?
C34 C35 C36 119.6(2) . . ?
C31 C36 C35 120.9(2) . . ?
C31 C36 P3 114.16(14) . . ?
C35 C36 P3 124.81(17) . . ?
C25 C26 C21 118.0(2) . . ?
C25 C26 Si1 125.85(17) . . ?
C21 C26 Si1 115.21(15) . . ?
C213 C211 C212 109.1(2) . . ?
C213 C211 P2 111.05(15) . . ?
C212 C211 P2 114.92(16) . . ?
C25 C24 C23 119.9(2) . . ?
C34 C33 C32 119.6(2) . . ?
C24 C25 C26 121.3(2) . . ?
C222 C221 C223 110.73(19) . . ?
C222 C221 P2 109.68(13) . . ?
C223 C221 P2 110.40(15) . . ?
N3 C315 C316 111.66(18) . . ?
C36 C31 C32 118.23(18) . . ?
C36 C31 Si1 113.70(14) . . ?
C32 C31 Si1 127.99(16) . . ?
C16 C11 C12 118.7(2) . . ?
C16 C11 Si1 114.25(16) . . ?
C12 C11 Si1 126.9(2) . . ?
C315 C316 P3 112.49(15) . . ?
C33 C34 C35 120.5(2) . . ?
C13 C12 C11 120.2(3) . . ?
N3 C313 C312 112.86(18) . . ?
C123 C121 C122 110.4(2) . . ?
C123 C121 P1 110.24(15) . . ?
C122 C121 P1 112.51(18) . . ?
C11 C16 C15 120.5(3) . . ?
C11 C16 P1 114.37(15) . . ?
C15 C16 P1 125.1(2) . . ?
C313 C312 P3 115.48(15) . . ?
C14 C13 C12 120.6(3) . . ?
C14 C15 C16 119.8(3) . . ?
C13 C14 C15 120.1(3) . . ?
C113 C111 C112 99.7(5) . . ?
C113 C111 P1 109.2(3) . . ?
C112 C111 P1 116.7(4) . . ?
C116 C114 C115 97.1(8) . . ?
C116 C114 P1 109.3(5) . . ?
C115 C114 P1 102.2(6) . . ?

_refine_diff_density_max         0.790
_refine_diff_density_min         -0.539
_refine_diff_density_rms         0.072

_shelxl_version_number           2013-3


# start Validation Reply Form
_vrf_PLAT413_p14062_final        
;
PROBLEM: Short Inter XH3 .. XHn     H12E   ..  H11L    ..       1.85 Ang.  
RESPONSE: The hydrogen atoms in questions are involved in disorder.  It is likely that further modeling of the disorder would resolve this issue. 
;
# end Validation Reply Form
_chemical_properties_physical    ', Air-sensitive,Moisture-sensitive'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_a14450_final
_database_code_depnum_ccdc_archive 'CCDC 1511367'
_audit_update_record             
;
2016-10-24 deposited with the CCDC.
2016-12-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        {[SiP(iPr)2P(NMe)]FeN2}{Na(THF)2}
_chemical_name_common            'Compound 6'
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C43 H65 Fe N3 Na O2 P3 Si'
_chemical_formula_weight         855.82

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.454(5)
_cell_length_b                   10.208(4)
_cell_length_c                   32.264(14)
_cell_angle_alpha                90
_cell_angle_beta                 90.860(8)
_cell_angle_gamma                90
_cell_volume                     4431(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9974
_cell_measurement_theta_min      2.50
_cell_measurement_theta_max      35.11

_exptl_crystal_description       block
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.283
_exptl_crystal_F_000             1824
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.524
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  .6595
_exptl_absorpt_correction_T_max  .7475
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            108180
_diffrn_reflns_av_unetI/netI     0.0880
_diffrn_reflns_av_R_equivalents  0.0795
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -54
_diffrn_reflns_limit_l_max       55
_diffrn_reflns_theta_min         1.631
_diffrn_reflns_theta_max         37.925
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 1.010
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 1.010
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 1.010
_reflns_number_total             23557
_reflns_number_gt                16333
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0559P)²+18.3041P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         23557
_refine_ls_number_parameters     496
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1237
_refine_ls_R_factor_gt           0.0860
_refine_ls_wR_factor_ref         0.2116
_refine_ls_wR_factor_gt          0.1956
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe01 Fe 0.30121(3) 0.29434(4) 0.36372(2) 0.01126(7) Uani 1 1 d . . . . .
P02 P 0.38284(6) 0.16579(8) 0.40729(2) 0.01334(13) Uani 1 1 d . . . . .
P03 P 0.25362(6) 0.19406(8) 0.30730(2) 0.01294(13) Uani 1 1 d . . . . .
P04 P 0.21805(6) 0.46717(8) 0.38455(3) 0.01384(13) Uani 1 1 d . . . . .
Si1 Si 0.16930(6) 0.18953(8) 0.39081(3) 0.01302(14) Uani 1 1 d . . . . .
Na06 Na 0.61937(11) 0.55127(15) 0.32515(4) 0.0203(3) Uani 1 1 d . . . . .
O007 O 0.6885(2) 0.6590(3) 0.38007(8) 0.0288(6) Uani 1 1 d . . . . .
N008 N 0.4681(2) 0.4396(3) 0.32955(9) 0.0193(5) Uani 1 1 d . . . . .
N009 N 0.3974(2) 0.2293(3) 0.22720(8) 0.0164(5) Uani 1 1 d . . . . .
O00A O 0.7264(2) 0.3821(3) 0.31696(10) 0.0327(7) Uani 1 1 d . . . . .
N00B N 0.40271(19) 0.3819(3) 0.34296(8) 0.0140(4) Uani 1 1 d . . . . .
C00C C 0.0993(2) 0.4361(3) 0.41027(10) 0.0149(5) Uani 1 1 d . . . . .
C00D C 0.0701(2) 0.3046(3) 0.41126(10) 0.0171(5) Uani 1 1 d . . . . .
C00E C 0.3875(3) 0.6030(4) 0.41416(12) 0.0231(6) Uani 1 1 d . . . . .
H00A H 0.4227 0.5190 0.4151 0.035 Uiso 1 1 calc R U . . .
H00B H 0.4169 0.6626 0.4348 0.035 Uiso 1 1 calc R U . . .
H00C H 0.3932 0.6415 0.3865 0.035 Uiso 1 1 calc R U . . .
C00F C 0.0786(3) 0.5418(4) 0.32285(12) 0.0259(7) Uani 1 1 d . . . . .
H00D H 0.0896 0.4514 0.3137 0.039 Uiso 1 1 calc R U . . .
H00E H 0.0648 0.5974 0.2987 0.039 Uiso 1 1 calc R U . . .
H00F H 0.0218 0.5444 0.3415 0.039 Uiso 1 1 calc R U . . .
C00G C 0.3067(2) 0.0820(3) 0.44623(9) 0.0166(5) Uani 1 1 d . . . . .
C00H C 0.2303(2) 0.2830(3) 0.25734(9) 0.0164(5) Uani 1 1 d . . . . .
H00G H 0.1977 0.2231 0.2372 0.020 Uiso 1 1 calc R U . . .
H00H H 0.1848 0.3575 0.2622 0.020 Uiso 1 1 calc R U . . .
C00I C 0.4268(2) 0.1472(3) 0.26323(10) 0.0161(5) Uani 1 1 d . . . . .
H00I H 0.4948 0.1472 0.2762 0.019 Uiso 1 1 calc R U . . .
C00J C 0.1425(2) 0.0893(3) 0.31117(10) 0.0168(5) Uani 1 1 d . . . . .
C00K C 0.3280(2) 0.3339(3) 0.23936(10) 0.0170(5) Uani 1 1 d . . . . .
H00J H 0.3124 0.3887 0.2148 0.020 Uiso 1 1 calc R U . . .
H00K H 0.3613 0.3906 0.2602 0.020 Uiso 1 1 calc R U . . .
C00L C -0.0800(3) 0.3691(4) 0.44708(12) 0.0237(7) Uani 1 1 d . . . . .
H00L H -0.1415 0.3463 0.4593 0.028 Uiso 1 1 calc R U . . .
C00M C 0.0284(3) -0.0122(4) 0.35805(12) 0.0245(7) Uani 1 1 d . . . . .
H00M H 0.0033 -0.0232 0.3852 0.029 Uiso 1 1 calc R U . . .
C00N C 0.1411(3) 0.0142(4) 0.46298(12) 0.0246(7) Uani 1 1 d . . . . .
H00N H 0.0714 0.0173 0.4578 0.030 Uiso 1 1 calc R U . . .
C00O C 0.1054(2) 0.0778(3) 0.35149(10) 0.0157(5) Uani 1 1 d . . . . .
C00P C -0.0212(2) 0.2728(4) 0.42923(11) 0.0205(6) Uani 1 1 d . . . . .
H00P H -0.0432 0.1844 0.4292 0.025 Uiso 1 1 calc R U . . .
C00Q C 0.3384(2) 0.0762(3) 0.28116(10) 0.0164(5) Uani 1 1 d . . . . .
H00O H 0.3620 0.0099 0.3014 0.020 Uiso 1 1 calc R U . . .
H00Q H 0.3017 0.0302 0.2587 0.020 Uiso 1 1 calc R U . . .
C00R C 0.2042(2) 0.0847(3) 0.43763(10) 0.0174(5) Uani 1 1 d . . . . .
C00S C 0.1709(3) 0.5915(3) 0.34556(11) 0.0194(6) Uani 1 1 d . . . . .
H00S H 0.1527 0.6731 0.3609 0.023 Uiso 1 1 calc R U . . .
C00T C 0.4953(3) 0.2147(4) 0.43878(10) 0.0214(6) Uani 1 1 d . . . . .
H00T H 0.5242 0.1322 0.4505 0.026 Uiso 1 1 calc R U . . .
C00U C 0.3502(3) -0.0834(3) 0.37303(11) 0.0208(6) Uani 1 1 d . . . . .
H00R H 0.3327 -0.1296 0.3985 0.031 Uiso 1 1 calc R U . . .
H00U H 0.3706 -0.1469 0.3521 0.031 Uiso 1 1 calc R U . . .
H00V H 0.2924 -0.0342 0.3627 0.031 Uiso 1 1 calc R U . . .
C00V C 0.6906(3) 0.6302(4) 0.42379(12) 0.0271(7) Uani 1 1 d . . . . .
H00W H 0.7304 0.5504 0.4295 0.032 Uiso 1 1 calc R U . . .
H00X H 0.6225 0.6165 0.4341 0.032 Uiso 1 1 calc R U . . .
C00W C 0.5746(3) 0.2740(4) 0.41100(13) 0.0276(7) Uani 1 1 d . . . . .
H00Y H 0.5889 0.2132 0.3883 0.041 Uiso 1 1 calc R U . . .
H H 0.6354 0.2896 0.4273 0.041 Uiso 1 1 calc R U . . .
HA H 0.5503 0.3570 0.3995 0.041 Uiso 1 1 calc R U . . .
C00X C 0.2671(3) 0.5242(5) 0.46790(11) 0.0291(8) Uani 1 1 d . . . . .
H00Z H 0.1986 0.5354 0.4772 0.044 Uiso 1 1 calc R U . . .
HB H 0.3125 0.5702 0.4869 0.044 Uiso 1 1 calc R U . . .
HC H 0.2838 0.4307 0.4676 0.044 Uiso 1 1 calc R U . . .
C00Y C 0.0235(3) -0.0701(5) 0.28599(14) 0.0308(8) Uani 1 1 d . . . . .
H00 H -0.0053 -0.1187 0.2638 0.037 Uiso 1 1 calc R U . . .
C00Z C 0.3435(3) 0.0083(4) 0.47992(11) 0.0228(6) Uani 1 1 d . . . . .
H0AA H 0.4129 0.0073 0.4859 0.027 Uiso 1 1 calc R U . . .
C010 C 0.1012(3) 0.0166(4) 0.27847(12) 0.0259(7) Uani 1 1 d . . . . .
H010 H 0.1261 0.0263 0.2512 0.031 Uiso 1 1 calc R U . . .
C011 C 0.2772(2) 0.5810(3) 0.42390(11) 0.0195(6) Uani 1 1 d . . . . .
H011 H 0.2421 0.6673 0.4227 0.023 Uiso 1 1 calc R U . . .
C012 C -0.0486(3) 0.4991(4) 0.44700(12) 0.0241(7) Uani 1 1 d . . . . .
H012 H -0.0878 0.5646 0.4598 0.029 Uiso 1 1 calc R U . . .
C013 C 0.0407(3) 0.5334(4) 0.42813(12) 0.0226(6) Uani 1 1 d . . . . .
H013 H 0.0613 0.6223 0.4275 0.027 Uiso 1 1 calc R U . . .
C014 C -0.0115(3) -0.0854(4) 0.32563(15) 0.0313(8) Uani 1 1 d . . . . .
H014 H -0.0632 -0.1463 0.3308 0.038 Uiso 1 1 calc R U . . .
C015 C 0.4749(3) 0.3036(4) 0.47523(12) 0.0296(8) Uani 1 1 d . . . . .
H01A H 0.4522 0.3892 0.4651 0.044 Uiso 1 1 calc R U . . .
H01B H 0.5359 0.3148 0.4918 0.044 Uiso 1 1 calc R U . . .
H01C H 0.4232 0.2644 0.4924 0.044 Uiso 1 1 calc R U . . .
C016 C 0.8075(4) 0.7996(5) 0.41108(14) 0.0357(9) Uani 1 1 d . . . . .
H01D H 0.8105 0.8965 0.4115 0.043 Uiso 1 1 calc R U . . .
H01E H 0.8755 0.7644 0.4153 0.043 Uiso 1 1 calc R U . . .
C017 C 0.2792(3) -0.0629(4) 0.50447(12) 0.0275(8) Uani 1 1 d . . . . .
H017 H 0.3046 -0.1128 0.5271 0.033 Uiso 1 1 calc R U . . .
C018 C 0.4368(2) 0.0124(3) 0.38226(11) 0.0187(6) Uani 1 1 d . . . . .
H018 H 0.4632 0.0401 0.3548 0.022 Uiso 1 1 calc R U . . .
C019 C 0.7381(3) 0.7487(4) 0.44412(12) 0.0294(8) Uani 1 1 d . . . . .
H01F H 0.7755 0.7238 0.4696 0.035 Uiso 1 1 calc R U . . .
H01G H 0.6875 0.8152 0.4512 0.035 Uiso 1 1 calc R U . . .
C01A C 0.4863(3) 0.2900(4) 0.21015(12) 0.0238(7) Uani 1 1 d . . . . .
H01H H 0.5505 0.2769 0.2250 0.029 Uiso 1 1 calc R U . . .
H01I H 0.4790 0.3743 0.1953 0.029 Uiso 1 1 calc R U . . .
C01B C 0.2505(3) 0.6267(4) 0.31402(11) 0.0249(7) Uani 1 1 d . . . . .
H01J H 0.3107 0.6564 0.3287 0.037 Uiso 1 1 calc R U . . .
H01K H 0.2258 0.6968 0.2959 0.037 Uiso 1 1 calc R U . . .
H01L H 0.2661 0.5493 0.2973 0.037 Uiso 1 1 calc R U . . .
C01C C 0.1780(3) -0.0612(4) 0.49588(13) 0.0315(9) Uani 1 1 d . . . . .
H01M H 0.1339 -0.1111 0.5123 0.038 Uiso 1 1 calc R U . . .
C01D C 0.5199(3) -0.0627(4) 0.40411(13) 0.0265(7) Uani 1 1 d . . . . .
H01N H 0.5794 -0.0076 0.4060 0.040 Uiso 1 1 calc R U . . .
H01O H 0.5349 -0.1422 0.3884 0.040 Uiso 1 1 calc R U . . .
H01P H 0.4989 -0.0867 0.4321 0.040 Uiso 1 1 calc R U . . .
C01E C 0.7884(4) 0.1667(6) 0.3119(2) 0.0516(14) Uani 1 1 d . . . . .
H01Q H 0.7751 0.1219 0.3384 0.062 Uiso 1 1 calc R U . . .
H01R H 0.8010 0.1002 0.2902 0.062 Uiso 1 1 calc R U . . .
C01F C 0.7035(4) 0.2556(5) 0.29947(17) 0.0420(11) Uani 1 1 d . . . . .
H01S H 0.6975 0.2614 0.2689 0.050 Uiso 1 1 calc R U . . .
H01T H 0.6401 0.2220 0.3105 0.050 Uiso 1 1 calc R U . . .
C01G C 0.7637(5) 0.7523(8) 0.37198(15) 0.070(2) Uani 1 1 d . . . . .
H01U H 0.7350 0.8268 0.3562 0.084 Uiso 1 1 calc R U . . .
H01V H 0.8159 0.7117 0.3549 0.084 Uiso 1 1 calc R U . . .
C01H C 0.8741(4) 0.2605(6) 0.3162(2) 0.0522(15) Uani 1 1 d . . . . .
H01W H 0.9040 0.2792 0.2889 0.063 Uiso 1 1 calc R U . . .
H01X H 0.9260 0.2258 0.3353 0.063 Uiso 1 1 calc R U . . .
C01I C 0.8253(4) 0.3809(6) 0.3338(2) 0.0495(14) Uani 1 1 d . . . . .
H01Y H 0.8242 0.3763 0.3645 0.059 Uiso 1 1 calc R U . . .
HD H 0.8617 0.4609 0.3256 0.059 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe01 N00B 1.772(3) . ?
Fe01 P03 2.1763(11) . ?
Fe01 P04 2.1997(11) . ?
Fe01 P02 2.2041(10) . ?
Fe01 Si1 2.2592(11) . ?
P02 C00G 1.844(3) . ?
P02 C00T 1.878(3) . ?
P02 C018 1.910(3) . ?
P03 C00J 1.844(3) . ?
P03 C00Q 1.868(3) . ?
P03 C00H 1.872(3) . ?
P04 C00C 1.839(3) . ?
P04 C011 1.888(3) . ?
P04 C00S 1.890(3) . ?
Si1 C00O 1.901(3) . ?
Si1 C00D 1.903(3) . ?
Si1 C00R 1.905(3) . ?
Na06 O00A 2.266(3) . ?
Na06 O007 2.273(3) . ?
Na06 N008 2.339(3) . ?
Na06 N009 2.489(3) 2_655 ?
Na06 C01A 3.035(4) 2_655 ?
Na06 C00I 3.070(4) 2_655 ?
O007 C01G 1.416(6) . ?
O007 C00V 1.441(5) . ?
N008 N00B 1.149(4) . ?
N009 C01A 1.462(4) . ?
N009 C00K 1.476(4) . ?
N009 C00I 1.482(4) . ?
N009 Na06 2.489(3) 2_645 ?
O00A C01I 1.431(5) . ?
O00A C01F 1.441(6) . ?
C00C C013 1.398(5) . ?
C00C C00D 1.400(5) . ?
C00D C00P 1.404(4) . ?
C00E C011 1.538(5) . ?
C00E H00A 0.9800 . ?
C00E H00B 0.9800 . ?
C00E H00C 0.9800 . ?
C00F C00S 1.520(5) . ?
C00F H00D 0.9800 . ?
C00F H00E 0.9800 . ?
C00F H00F 0.9800 . ?
C00G C00R 1.403(5) . ?
C00G C00Z 1.406(4) . ?
C00H C00K 1.536(5) . ?
C00H H00G 0.9900 . ?
C00H H00H 0.9900 . ?
C00I C00Q 1.515(4) . ?
C00I Na06 3.070(4) 2_645 ?
C00I H00I 1.0000 . ?
C00J C010 1.398(5) . ?
C00J C00O 1.405(4) . ?
C00K H00J 0.9900 . ?
C00K H00K 0.9900 . ?
C00L C00P 1.392(5) . ?
C00L C012 1.392(6) . ?
C00L H00L 0.9500 . ?
C00M C014 1.387(6) . ?
C00M C00O 1.403(5) . ?
C00M H00M 0.9500 . ?
C00N C00R 1.388(5) . ?
C00N C01C 1.396(5) . ?
C00N H00N 0.9500 . ?
C00P H00P 0.9500 . ?
C00Q H00O 0.9900 . ?
C00Q H00Q 0.9900 . ?
C00S C01B 1.532(5) . ?
C00S H00S 1.0000 . ?
C00T C015 1.514(6) . ?
C00T C00W 1.528(5) . ?
C00T H00T 1.0000 . ?
C00U C018 1.547(5) . ?
C00U H00R 0.9800 . ?
C00U H00U 0.9800 . ?
C00U H00V 0.9800 . ?
C00V C019 1.514(6) . ?
C00V H00W 0.9900 . ?
C00V H00X 0.9900 . ?
C00W H00Y 0.9800 . ?
C00W H 0.9800 . ?
C00W HA 0.9800 . ?
C00X C011 1.541(5) . ?
C00X H00Z 0.9800 . ?
C00X HB 0.9800 . ?
C00X HC 0.9800 . ?
C00Y C014 1.379(6) . ?
C00Y C010 1.394(5) . ?
C00Y H00 0.9500 . ?
C00Z C017 1.388(5) . ?
C00Z H0AA 0.9500 . ?
C010 H010 0.9500 . ?
C011 H011 1.0000 . ?
C012 C013 1.399(5) . ?
C012 H012 0.9500 . ?
C013 H013 0.9500 . ?
C014 H014 0.9500 . ?
C015 H01A 0.9800 . ?
C015 H01B 0.9800 . ?
C015 H01C 0.9800 . ?
C016 C01G 1.466(6) . ?
C016 C019 1.519(6) . ?
C016 H01D 0.9900 . ?
C016 H01E 0.9900 . ?
C017 C01C 1.386(6) . ?
C017 H017 0.9500 . ?
C018 C01D 1.520(5) . ?
C018 H018 1.0000 . ?
C019 H01F 0.9900 . ?
C019 H01G 0.9900 . ?
C01A Na06 3.035(4) 2_645 ?
C01A H01H 0.9900 . ?
C01A H01I 0.9900 . ?
C01B H01J 0.9800 . ?
C01B H01K 0.9800 . ?
C01B H01L 0.9800 . ?
C01C H01M 0.9500 . ?
C01D H01N 0.9800 . ?
C01D H01O 0.9800 . ?
C01D H01P 0.9800 . ?
C01E C01H 1.503(8) . ?
C01E C01F 1.508(7) . ?
C01E H01Q 0.9900 . ?
C01E H01R 0.9900 . ?
C01F H01S 0.9900 . ?
C01F H01T 0.9900 . ?
C01G H01U 0.9900 . ?
C01G H01V 0.9900 . ?
C01H C01I 1.509(8) . ?
C01H H01W 0.9900 . ?
C01H H01X 0.9900 . ?
C01I H01Y 0.9900 . ?
C01I HD 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N00B Fe01 P03 98.04(9) . . ?
N00B Fe01 P04 96.27(10) . . ?
P03 Fe01 P04 119.22(4) . . ?
N00B Fe01 P02 99.32(9) . . ?
P03 Fe01 P02 113.01(4) . . ?
P04 Fe01 P02 122.24(4) . . ?
N00B Fe01 Si1 177.96(9) . . ?
P03 Fe01 Si1 82.98(4) . . ?
P04 Fe01 Si1 81.69(4) . . ?
P02 Fe01 Si1 81.84(4) . . ?
C00G P02 C00T 101.92(15) . . ?
C00G P02 C018 97.27(15) . . ?
C00T P02 C018 97.95(16) . . ?
C00G P02 Fe01 115.73(11) . . ?
C00T P02 Fe01 125.20(12) . . ?
C018 P02 Fe01 114.03(11) . . ?
C00J P03 C00Q 99.13(15) . . ?
C00J P03 C00H 102.33(15) . . ?
C00Q P03 C00H 91.11(14) . . ?
C00J P03 Fe01 116.41(11) . . ?
C00Q P03 Fe01 120.43(11) . . ?
C00H P03 Fe01 122.38(11) . . ?
C00C P04 C011 99.38(15) . . ?
C00C P04 C00S 97.51(15) . . ?
C011 P04 C00S 99.67(16) . . ?
C00C P04 Fe01 116.68(11) . . ?
C011 P04 Fe01 119.20(12) . . ?
C00S P04 Fe01 120.17(11) . . ?
C00O Si1 C00D 106.79(15) . . ?
C00O Si1 C00R 107.20(15) . . ?
C00D Si1 C00R 103.74(14) . . ?
C00O Si1 Fe01 112.07(10) . . ?
C00D Si1 Fe01 113.64(11) . . ?
C00R Si1 Fe01 112.80(11) . . ?
O00A Na06 O007 101.92(13) . . ?
O00A Na06 N008 100.98(13) . . ?
O007 Na06 N008 122.34(12) . . ?
O00A Na06 N009 121.91(12) . 2_655 ?
O007 Na06 N009 101.97(12) . 2_655 ?
N008 Na06 N009 109.09(12) . 2_655 ?
O00A Na06 C01A 149.66(12) . 2_655 ?
O007 Na06 C01A 95.04(13) . 2_655 ?
N008 Na06 C01A 90.63(12) . 2_655 ?
N009 Na06 C01A 28.57(9) 2_655 2_655 ?
O00A Na06 C00I 104.76(11) . 2_655 ?
O007 Na06 C00I 130.13(12) . 2_655 ?
N008 Na06 C00I 92.73(11) . 2_655 ?
N009 Na06 C00I 28.56(9) 2_655 2_655 ?
C01A Na06 C00I 46.21(9) 2_655 2_655 ?
C01G O007 C00V 108.3(3) . . ?
C01G O007 Na06 117.8(3) . . ?
C00V O007 Na06 131.8(2) . . ?
N00B N008 Na06 160.9(3) . . ?
C01A N009 C00K 108.6(3) . . ?
C01A N009 C00I 108.9(3) . . ?
C00K N009 C00I 111.3(2) . . ?
C01A N009 Na06 96.9(2) . 2_645 ?
C00K N009 Na06 131.1(2) . 2_645 ?
C00I N009 Na06 98.03(19) . 2_645 ?
C01I O00A C01F 109.4(4) . . ?
C01I O00A Na06 123.5(3) . . ?
C01F O00A Na06 126.6(3) . . ?
N008 N00B Fe01 179.5(3) . . ?
C013 C00C C00D 120.8(3) . . ?
C013 C00C P04 124.3(3) . . ?
C00D C00C P04 114.9(2) . . ?
C00C C00D C00P 118.6(3) . . ?
C00C C00D Si1 112.7(2) . . ?
C00P C00D Si1 128.6(3) . . ?
C011 C00E H00A 109.5 . . ?
C011 C00E H00B 109.5 . . ?
H00A C00E H00B 109.5 . . ?
C011 C00E H00C 109.5 . . ?
H00A C00E H00C 109.5 . . ?
H00B C00E H00C 109.5 . . ?
C00S C00F H00D 109.5 . . ?
C00S C00F H00E 109.5 . . ?
H00D C00F H00E 109.5 . . ?
C00S C00F H00F 109.5 . . ?
H00D C00F H00F 109.5 . . ?
H00E C00F H00F 109.5 . . ?
C00R C00G C00Z 119.8(3) . . ?
C00R C00G P02 114.3(2) . . ?
C00Z C00G P02 125.6(3) . . ?
C00K C00H P03 110.8(2) . . ?
C00K C00H H00G 109.5 . . ?
P03 C00H H00G 109.5 . . ?
C00K C00H H00H 109.5 . . ?
P03 C00H H00H 109.5 . . ?
H00G C00H H00H 108.1 . . ?
N009 C00I C00Q 111.6(3) . . ?
N009 C00I Na06 53.41(15) . 2_645 ?
C00Q C00I Na06 93.04(19) . 2_645 ?
N009 C00I H00I 124.0 . . ?
C00Q C00I H00I 124.0 . . ?
Na06 C00I H00I 124.0 2_645 . ?
C010 C00J C00O 120.8(3) . . ?
C010 C00J P03 124.7(3) . . ?
C00O C00J P03 114.2(2) . . ?
N009 C00K C00H 113.8(3) . . ?
N009 C00K H00J 108.8 . . ?
C00H C00K H00J 108.8 . . ?
N009 C00K H00K 108.8 . . ?
C00H C00K H00K 108.8 . . ?
H00J C00K H00K 107.7 . . ?
C00P C00L C012 119.8(3) . . ?
C00P C00L H00L 120.1 . . ?
C012 C00L H00L 120.1 . . ?
C014 C00M C00O 121.2(3) . . ?
C014 C00M H00M 119.4 . . ?
C00O C00M H00M 119.4 . . ?
C00R C00N C01C 121.3(3) . . ?
C00R C00N H00N 119.3 . . ?
C01C C00N H00N 119.3 . . ?
C00M C00O C00J 117.9(3) . . ?
C00M C00O Si1 128.3(3) . . ?
C00J C00O Si1 113.9(2) . . ?
C00L C00P C00D 120.9(3) . . ?
C00L C00P H00P 119.5 . . ?
C00D C00P H00P 119.5 . . ?
C00I C00Q P03 110.6(2) . . ?
C00I C00Q H00O 109.5 . . ?
P03 C00Q H00O 109.5 . . ?
C00I C00Q H00Q 109.5 . . ?
P03 C00Q H00Q 109.5 . . ?
H00O C00Q H00Q 108.1 . . ?
C00N C00R C00G 118.7(3) . . ?
C00N C00R Si1 127.8(3) . . ?
C00G C00R Si1 113.4(2) . . ?
C00F C00S C01B 109.4(3) . . ?
C00F C00S P04 111.1(2) . . ?
C01B C00S P04 111.6(2) . . ?
C00F C00S H00S 108.2 . . ?
C01B C00S H00S 108.2 . . ?
P04 C00S H00S 108.2 . . ?
C015 C00T C00W 110.8(3) . . ?
C015 C00T P02 115.2(3) . . ?
C00W C00T P02 110.6(2) . . ?
C015 C00T H00T 106.6 . . ?
C00W C00T H00T 106.6 . . ?
P02 C00T H00T 106.6 . . ?
C018 C00U H00R 109.5 . . ?
C018 C00U H00U 109.5 . . ?
H00R C00U H00U 109.5 . . ?
C018 C00U H00V 109.5 . . ?
H00R C00U H00V 109.5 . . ?
H00U C00U H00V 109.5 . . ?
O007 C00V C019 105.2(3) . . ?
O007 C00V H00W 110.7 . . ?
C019 C00V H00W 110.7 . . ?
O007 C00V H00X 110.7 . . ?
C019 C00V H00X 110.7 . . ?
H00W C00V H00X 108.8 . . ?
C00T C00W H00Y 109.5 . . ?
C00T C00W H 109.5 . . ?
H00Y C00W H 109.5 . . ?
C00T C00W HA 109.5 . . ?
H00Y C00W HA 109.5 . . ?
H C00W HA 109.5 . . ?
C011 C00X H00Z 109.5 . . ?
C011 C00X HB 109.5 . . ?
H00Z C00X HB 109.5 . . ?
C011 C00X HC 109.5 . . ?
H00Z C00X HC 109.5 . . ?
HB C00X HC 109.5 . . ?
C014 C00Y C010 120.1(4) . . ?
C014 C00Y H00 120.0 . . ?
C010 C00Y H00 120.0 . . ?
C017 C00Z C00G 120.4(3) . . ?
C017 C00Z H0AA 119.8 . . ?
C00G C00Z H0AA 119.8 . . ?
C00Y C010 C00J 119.7(4) . . ?
C00Y C010 H010 120.1 . . ?
C00J C010 H010 120.1 . . ?
C00E C011 C00X 110.0(3) . . ?
C00E C011 P04 110.5(2) . . ?
C00X C011 P04 110.2(3) . . ?
C00E C011 H011 108.7 . . ?
C00X C011 H011 108.7 . . ?
P04 C011 H011 108.7 . . ?
C00L C012 C013 120.1(3) . . ?
C00L C012 H012 119.9 . . ?
C013 C012 H012 119.9 . . ?
C00C C013 C012 119.7(3) . . ?
C00C C013 H013 120.2 . . ?
C012 C013 H013 120.2 . . ?
C00Y C014 C00M 120.3(3) . . ?
C00Y C014 H014 119.8 . . ?
C00M C014 H014 119.8 . . ?
C00T C015 H01A 109.5 . . ?
C00T C015 H01B 109.5 . . ?
H01A C015 H01B 109.5 . . ?
C00T C015 H01C 109.5 . . ?
H01A C015 H01C 109.5 . . ?
H01B C015 H01C 109.5 . . ?
C01G C016 C019 104.4(4) . . ?
C01G C016 H01D 110.9 . . ?
C019 C016 H01D 110.9 . . ?
C01G C016 H01E 110.9 . . ?
C019 C016 H01E 110.9 . . ?
H01D C016 H01E 108.9 . . ?
C01C C017 C00Z 119.9(3) . . ?
C01C C017 H017 120.1 . . ?
C00Z C017 H017 120.1 . . ?
C01D C018 C00U 108.5(3) . . ?
C01D C018 P02 119.9(3) . . ?
C00U C018 P02 108.0(2) . . ?
C01D C018 H018 106.6 . . ?
C00U C018 H018 106.6 . . ?
P02 C018 H018 106.6 . . ?
C00V C019 C016 103.2(3) . . ?
C00V C019 H01F 111.1 . . ?
C016 C019 H01F 111.1 . . ?
C00V C019 H01G 111.1 . . ?
C016 C019 H01G 111.1 . . ?
H01F C019 H01G 109.1 . . ?
N009 C01A Na06 54.52(17) . 2_645 ?
N009 C01A H01H 118.3 . . ?
Na06 C01A H01H 118.3 2_645 . ?
N009 C01A H01I 118.3 . . ?
Na06 C01A H01I 118.3 2_645 . ?
H01H C01A H01I 115.5 . . ?
C00S C01B H01J 109.5 . . ?
C00S C01B H01K 109.5 . . ?
H01J C01B H01K 109.5 . . ?
C00S C01B H01L 109.5 . . ?
H01J C01B H01L 109.5 . . ?
H01K C01B H01L 109.5 . . ?
C017 C01C C00N 119.8(3) . . ?
C017 C01C H01M 120.1 . . ?
C00N C01C H01M 120.1 . . ?
C018 C01D H01N 109.5 . . ?
C018 C01D H01O 109.5 . . ?
H01N C01D H01O 109.5 . . ?
C018 C01D H01P 109.5 . . ?
H01N C01D H01P 109.5 . . ?
H01O C01D H01P 109.5 . . ?
C01H C01E C01F 102.6(5) . . ?
C01H C01E H01Q 111.2 . . ?
C01F C01E H01Q 111.2 . . ?
C01H C01E H01R 111.2 . . ?
C01F C01E H01R 111.2 . . ?
H01Q C01E H01R 109.2 . . ?
O00A C01F C01E 106.2(4) . . ?
O00A C01F H01S 110.5 . . ?
C01E C01F H01S 110.5 . . ?
O00A C01F H01T 110.5 . . ?
C01E C01F H01T 110.5 . . ?
H01S C01F H01T 108.7 . . ?
O007 C01G C016 110.0(4) . . ?
O007 C01G H01U 109.7 . . ?
C016 C01G H01U 109.7 . . ?
O007 C01G H01V 109.7 . . ?
C016 C01G H01V 109.7 . . ?
H01U C01G H01V 108.2 . . ?
C01E C01H C01I 102.5(4) . . ?
C01E C01H H01W 111.3 . . ?
C01I C01H H01W 111.3 . . ?
C01E C01H H01X 111.3 . . ?
C01I C01H H01X 111.3 . . ?
H01W C01H H01X 109.2 . . ?
O00A C01I C01H 105.7(4) . . ?
O00A C01I H01Y 110.6 . . ?
C01H C01I H01Y 110.6 . . ?
O00A C01I HD 110.6 . . ?
C01H C01I HD 110.6 . . ?
H01Y C01I HD 108.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C011 P04 C00C C013 45.5(3) . . . . ?
C00S P04 C00C C013 -55.6(3) . . . . ?
Fe01 P04 C00C C013 175.0(3) . . . . ?
C011 P04 C00C C00D -134.1(3) . . . . ?
C00S P04 C00C C00D 124.8(3) . . . . ?
Fe01 P04 C00C C00D -4.5(3) . . . . ?
C013 C00C C00D C00P 2.3(5) . . . . ?
P04 C00C C00D C00P -178.1(3) . . . . ?
C013 C00C C00D Si1 -173.1(3) . . . . ?
P04 C00C C00D Si1 6.5(3) . . . . ?
C00T P02 C00G C00R 153.6(3) . . . . ?
C018 P02 C00G C00R -106.7(3) . . . . ?
Fe01 P02 C00G C00R 14.5(3) . . . . ?
C00T P02 C00G C00Z -32.9(4) . . . . ?
C018 P02 C00G C00Z 66.9(3) . . . . ?
Fe01 P02 C00G C00Z -172.0(3) . . . . ?
C00J P03 C00H C00K -157.9(2) . . . . ?
C00Q P03 C00H C00K -58.3(2) . . . . ?
Fe01 P03 C00H C00K 69.5(2) . . . . ?
C01A N009 C00I C00Q -177.3(3) . . . . ?
C00K N009 C00I C00Q 63.0(3) . . . . ?
Na06 N009 C00I C00Q -77.1(2) 2_645 . . . ?
C01A N009 C00I Na06 -100.2(2) . . . 2_645 ?
C00K N009 C00I Na06 140.1(3) . . . 2_645 ?
C00Q P03 C00J C010 -48.8(3) . . . . ?
C00H P03 C00J C010 44.4(3) . . . . ?
Fe01 P03 C00J C010 -179.5(3) . . . . ?
C00Q P03 C00J C00O 125.8(3) . . . . ?
C00H P03 C00J C00O -141.0(2) . . . . ?
Fe01 P03 C00J C00O -4.9(3) . . . . ?
C01A N009 C00K C00H 179.2(3) . . . . ?
C00I N009 C00K C00H -60.9(3) . . . . ?
Na06 N009 C00K C00H 61.7(3) 2_645 . . . ?
P03 C00H C00K N009 64.8(3) . . . . ?
C014 C00M C00O C00J -1.5(6) . . . . ?
C014 C00M C00O Si1 178.9(3) . . . . ?
C010 C00J C00O C00M 2.3(5) . . . . ?
P03 C00J C00O C00M -172.5(3) . . . . ?
C010 C00J C00O Si1 -178.1(3) . . . . ?
P03 C00J C00O Si1 7.1(3) . . . . ?
C012 C00L C00P C00D 0.4(6) . . . . ?
C00C C00D C00P C00L -2.3(5) . . . . ?
Si1 C00D C00P C00L 172.3(3) . . . . ?
N009 C00I C00Q P03 -70.0(3) . . . . ?
Na06 C00I C00Q P03 -121.60(16) 2_645 . . . ?
C00J P03 C00Q C00I 164.3(2) . . . . ?
C00H P03 C00Q C00I 61.6(2) . . . . ?
Fe01 P03 C00Q C00I -67.6(2) . . . . ?
C01C C00N C00R C00G -1.6(6) . . . . ?
C01C C00N C00R Si1 178.5(3) . . . . ?
C00Z C00G C00R C00N 0.2(5) . . . . ?
P02 C00G C00R C00N 174.2(3) . . . . ?
C00Z C00G C00R Si1 -179.9(3) . . . . ?
P02 C00G C00R Si1 -6.0(3) . . . . ?
C00C P04 C00S C00F -49.9(3) . . . . ?
C011 P04 C00S C00F -150.8(3) . . . . ?
Fe01 P04 C00S C00F 77.1(3) . . . . ?
C00C P04 C00S C01B -172.3(3) . . . . ?
C011 P04 C00S C01B 86.8(3) . . . . ?
Fe01 P04 C00S C01B -45.4(3) . . . . ?
C00G P02 C00T C015 -59.6(3) . . . . ?
C018 P02 C00T C015 -158.8(3) . . . . ?
Fe01 P02 C00T C015 74.2(3) . . . . ?
C00G P02 C00T C00W 173.8(3) . . . . ?
C018 P02 C00T C00W 74.6(3) . . . . ?
Fe01 P02 C00T C00W -52.4(3) . . . . ?
C01G O007 C00V C019 23.8(6) . . . . ?
Na06 O007 C00V C019 -173.6(3) . . . . ?
C00R C00G C00Z C017 0.7(6) . . . . ?
P02 C00G C00Z C017 -172.5(3) . . . . ?
C014 C00Y C010 C00J -0.9(7) . . . . ?
C00O C00J C010 C00Y -1.1(6) . . . . ?
P03 C00J C010 C00Y 173.1(3) . . . . ?
C00C P04 C011 C00E 169.2(3) . . . . ?
C00S P04 C011 C00E -91.4(3) . . . . ?
Fe01 P04 C011 C00E 41.4(3) . . . . ?
C00C P04 C011 C00X 47.5(3) . . . . ?
C00S P04 C011 C00X 146.8(3) . . . . ?
Fe01 P04 C011 C00X -80.4(3) . . . . ?
C00P C00L C012 C013 1.6(6) . . . . ?
C00D C00C C013 C012 -0.4(5) . . . . ?
P04 C00C C013 C012 -179.9(3) . . . . ?
C00L C012 C013 C00C -1.6(6) . . . . ?
C010 C00Y C014 C00M 1.7(7) . . . . ?
C00O C00M C014 C00Y -0.5(7) . . . . ?
C00G C00Z C017 C01C -0.2(6) . . . . ?
O007 C00V C019 C016 -30.0(4) . . . . ?
C01G C016 C019 C00V 25.0(6) . . . . ?
C00K N009 C01A Na06 -137.7(3) . . . 2_645 ?
C00I N009 C01A Na06 101.0(2) . . . 2_645 ?
C00Z C017 C01C C00N -1.1(7) . . . . ?
C00R C00N C01C C017 2.1(7) . . . . ?
C01I O00A C01F C01E 8.4(6) . . . . ?
Na06 O00A C01F C01E -164.0(4) . . . . ?
C01H C01E C01F O00A -28.1(6) . . . . ?
C00V O007 C01G C016 -7.7(8) . . . . ?
Na06 O007 C01G C016 -173.1(4) . . . . ?
C019 C016 C01G O007 -11.5(8) . . . . ?
C01F C01E C01H C01I 36.2(6) . . . . ?
C01F O00A C01I C01H 15.0(6) . . . . ?
Na06 O00A C01I C01H -172.4(4) . . . . ?
C01E C01H C01I O00A -32.1(7) . . . . ?

_refine_diff_density_max         1.424
_refine_diff_density_min         -1.488
_refine_diff_density_rms         0.119

_shelxl_version_number           2013-3


_chemical_properties_physical    ', Air-sensitive,Moisture-sensitive'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_p14067_final
_database_code_depnum_ccdc_archive 'CCDC 1511369'
_audit_update_record             
;
2016-10-24 deposited with the CCDC.
2016-12-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        {[SiP(iPr)2P(NMe)]FeNH3}{BArF4}
_chemical_name_common            'Compound 3'
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C69 H71 B F24 Fe N2 O0.50 P3 Si'
_chemical_formula_weight         1579.93

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.2134(6)
_cell_length_b                   16.5453(8)
_cell_length_c                   19.1158(9)
_cell_angle_alpha                107.944(3)
_cell_angle_beta                 103.367(3)
_cell_angle_gamma                104.913(3)
_cell_volume                     3616.2(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9400
_cell_measurement_theta_min      2.58
_cell_measurement_theta_max      74.65

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.451
_exptl_crystal_F_000             1618
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    3.393
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6304
_exptl_absorpt_correction_T_max  0.7431
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Photon 100 CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            134383
_diffrn_reflns_av_unetI/netI     0.0621
_diffrn_reflns_av_R_equivalents  0.1344
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.581
_diffrn_reflns_theta_max         75.260
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             14802
_reflns_number_gt                10468
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0763P)²+6.5212P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14802
_refine_ls_number_parameters     1078
_refine_ls_number_restraints     2398
_refine_ls_R_factor_all          0.1025
_refine_ls_R_factor_gt           0.0690
_refine_ls_wR_factor_ref         0.1811
_refine_ls_wR_factor_gt          0.1612
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_restrained_S_all      0.945
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.71421(5) 0.59984(4) 0.85509(3) 0.02581(15) Uani 1 1 d . U . . .
P3 P 0.60602(8) 0.47619(6) 0.87034(5) 0.0262(2) Uani 1 1 d . U . . .
Si1 Si 0.78364(9) 0.64525(7) 0.98872(6) 0.0288(2) Uani 1 1 d . U . . .
P2 P 0.89743(9) 0.61235(7) 0.87129(6) 0.0348(2) Uani 1 1 d . U . . .
P1 P 0.67566(11) 0.73446(8) 0.89514(7) 0.0435(3) Uani 1 1 d . U . . .
F453 F 0.0149(2) 0.51196(18) 0.38416(17) 0.0502(7) Uani 1 1 d . U . . .
F733 F 0.2764(2) 0.38071(19) 0.48001(17) 0.0555(7) Uani 1 1 d . U . . .
F732 F 0.3517(3) 0.2810(2) 0.46853(19) 0.0694(9) Uani 1 1 d . U . . .
F731 F 0.3269(3) 0.3345(3) 0.38101(18) 0.0776(10) Uani 1 1 d . U . . .
F452 F -0.0909(3) 0.57999(19) 0.4204(2) 0.0731(9) Uani 1 1 d . U . . .
F451 F -0.1474(3) 0.4787(2) 0.30632(19) 0.0874(13) Uani 1 1 d . U . . .
F553 F -0.1476(3) -0.1309(2) 0.4966(2) 0.0831(11) Uani 1 1 d . U . . .
F552 F -0.2218(4) -0.1453(2) 0.3815(2) 0.1006(14) Uani 1 1 d . U . . .
F533 F 0.0551(3) 0.1744(3) 0.70402(18) 0.0928(12) Uani 1 1 d . U . . .
N1 N 0.6441(4) 0.5510(3) 0.7361(2) 0.0416(9) Uani 1 1 d . U . . .
F551 F -0.3088(3) -0.1278(2) 0.4607(3) 0.1137(17) Uani 1 1 d . U . . .
F633 F -0.6459(3) -0.0390(3) 0.1706(3) 0.1160(18) Uani 1 1 d . U . . .
C61 C -0.2558(3) 0.1236(2) 0.3016(2) 0.0299(8) Uani 1 1 d . U . . .
F632 F -0.5618(3) -0.0912(3) 0.2416(3) 0.1088(15) Uani 1 1 d . U . . .
C51 C -0.1398(3) 0.1328(3) 0.4458(2) 0.0307(8) Uani 1 1 d . U . . .
C66 C -0.2525(4) 0.1354(3) 0.2327(2) 0.0323(8) Uani 1 1 d . U . . .
H66 H -0.1832 0.1685 0.2313 0.039 Uiso 1 1 calc R U . . .
N2 N 0.4369(3) 0.4145(3) 0.7257(2) 0.0522(10) Uani 1 1 d . U . . .
F532 F -0.0682(4) 0.2310(3) 0.7034(2) 0.1101(15) Uani 1 1 d . U . . .
C36 C 0.6656(3) 0.4663(3) 0.9624(2) 0.0280(8) Uani 1 1 d . U . . .
C31 C 0.7489(3) 0.5463(3) 1.0198(2) 0.0306(8) Uani 1 1 d . U . . .
F531 F 0.0698(5) 0.2881(3) 0.6747(2) 0.150(3) Uani 1 1 d . U . . .
C731 C 0.1671(3) 0.2344(3) 0.3846(2) 0.0347(8) Uani 1 1 d . U . . .
C46 C -0.1107(3) 0.3486(3) 0.3903(2) 0.0312(8) Uani 1 1 d . U . . .
H46 H -0.0607 0.3425 0.3620 0.037 Uiso 1 1 calc R U . . .
C631 C -0.4539(4) 0.0385(3) 0.2323(2) 0.0373(9) Uani 1 1 d . U . . .
F631 F -0.5901(3) 0.0297(3) 0.2916(3) 0.1249(18) Uani 1 1 d . U . . .
C35 C 0.6328(4) 0.3885(3) 0.9772(3) 0.0386(9) Uani 1 1 d . U . . .
H35 H 0.5748 0.3351 0.9384 0.046 Uiso 1 1 calc R U . . .
C71 C -0.0323(3) 0.1760(3) 0.3589(2) 0.0290(8) Uani 1 1 d . U . . .
C41 C -0.1556(3) 0.2781(2) 0.4124(2) 0.0276(7) Uani 1 1 d . U . . .
C62 C -0.3600(3) 0.0741(3) 0.2994(2) 0.0321(8) Uani 1 1 d . U . . .
H62 H -0.3674 0.0642 0.3446 0.038 Uiso 1 1 calc R U . . .
C451 C -0.1364(3) 0.4275(3) 0.4081(2) 0.0311(8) Uani 1 1 d . U . . .
C76 C -0.0349(4) 0.0978(3) 0.3013(2) 0.0348(9) Uani 1 1 d . U . . .
H76 H -0.1042 0.0494 0.2720 0.042 Uiso 1 1 calc R U . . .
C44 C -0.2083(4) 0.4390(3) 0.4485(3) 0.0374(9) Uani 1 1 d . U . . .
H44 H -0.2264 0.4925 0.4604 0.045 Uiso 1 1 calc R U . . .
C751 C 0.0535(4) 0.0045(3) 0.2232(3) 0.0464(11) Uani 1 1 d . U . . .
C651 C -0.3458(4) 0.1011(3) 0.1664(2) 0.0363(9) Uani 1 1 d . U . . .
C52 C -0.0819(4) 0.1869(3) 0.5249(2) 0.0363(9) Uani 1 1 d . U . . .
H52 H -0.0540 0.2511 0.5412 0.044 Uiso 1 1 calc R U . . .
C75 C 0.0590(4) 0.0881(3) 0.2855(2) 0.0377(9) Uani 1 1 d . U . . .
C72 C 0.0719(3) 0.2434(3) 0.4004(2) 0.0333(8) Uani 1 1 d . U . . .
H72 H 0.0785 0.2973 0.4407 0.040 Uiso 1 1 calc R U . . .
C74 C 0.1618(4) 0.1568(3) 0.3269(2) 0.0376(9) Uani 1 1 d . U . . .
H74 H 0.2267 0.1509 0.3160 0.045 Uiso 1 1 calc R U . . .
C56 C -0.1792(3) 0.0397(3) 0.4256(2) 0.0339(9) Uani 1 1 d . U . . .
H56 H -0.2185 0.0006 0.3723 0.041 Uiso 1 1 calc R U . . .
C45 C -0.0899(4) 0.4986(3) 0.3794(3) 0.0402(10) Uani 1 1 d . U . . .
C316 C 0.5703(4) 0.3617(3) 0.7966(3) 0.0415(10) Uani 1 1 d . U . . .
H31A H 0.6391 0.3529 0.7896 0.050 Uiso 1 1 calc R U . . .
H31B H 0.5355 0.3159 0.8154 0.050 Uiso 1 1 calc R U . . .
C42 C -0.2281(3) 0.2925(3) 0.4540(2) 0.0344(9) Uani 1 1 d . U . . .
H42 H -0.2607 0.2469 0.4708 0.041 Uiso 1 1 calc R U . . .
C431 C -0.2542(4) 0.3706(3) 0.4716(3) 0.0407(10) Uani 1 1 d . U . . .
C73 C 0.2779(4) 0.3072(3) 0.4280(3) 0.0415(10) Uani 1 1 d . U . . .
C312 C 0.4625(3) 0.4634(3) 0.8677(2) 0.0355(9) Uani 1 1 d . U . . .
H31C H 0.4406 0.4261 0.8971 0.043 Uiso 1 1 calc R U . . .
H31D H 0.4588 0.5240 0.8934 0.043 Uiso 1 1 calc R U . . .
C64 C -0.4476(4) 0.0517(3) 0.1651(2) 0.0384(9) Uani 1 1 d . U . . .
H64 H -0.5116 0.0273 0.1196 0.046 Uiso 1 1 calc R U . . .
C21 C 0.9402(3) 0.6973(3) 1.0287(3) 0.0390(9) Uani 1 1 d . U . . .
C55 C -0.1629(4) 0.0015(3) 0.4810(3) 0.0434(10) Uani 1 1 d . U . . .
C54 C -0.1060(4) 0.0560(3) 0.5589(3) 0.0518(12) Uani 1 1 d . U . . .
H54 H -0.0958 0.0301 0.5968 0.062 Uiso 1 1 calc R U . . .
C531 C -0.0641(4) 0.1491(3) 0.5808(3) 0.0457(11) Uani 1 1 d . U . . .
C26 C 0.9909(4) 0.6756(3) 0.9719(3) 0.0433(10) Uani 1 1 d . U . . .
C23 C 1.1225(4) 0.7787(3) 1.1277(3) 0.0573(13) Uani 1 1 d . U . . .
H23 H 1.1673 0.8149 1.1807 0.069 Uiso 1 1 calc R U . . .
C65 C -0.3335(4) 0.1197(3) 0.0962(3) 0.0468(11) Uani 1 1 d . U . . .
C32 C 0.7981(4) 0.5445(4) 1.0921(3) 0.0455(11) Uani 1 1 d . U . . .
H32 H 0.8539 0.5982 1.1322 0.055 Uiso 1 1 calc R U . . .
C25 C 1.1070(4) 0.7039(4) 0.9954(3) 0.0549(13) Uani 1 1 d . U . . .
H25 H 1.1416 0.6871 0.9576 0.066 Uiso 1 1 calc R U . . .
C313 C 0.3804(4) 0.4181(4) 0.7831(3) 0.0480(11) Uani 1 1 d . U . . .
H31E H 0.3344 0.3555 0.7732 0.058 Uiso 1 1 calc R U . . .
H31F H 0.3300 0.4523 0.7766 0.058 Uiso 1 1 calc R U . . .
C34 C 0.6857(4) 0.3896(4) 1.0494(3) 0.0504(12) Uani 1 1 d . U . . .
H34 H 0.6650 0.3359 1.0595 0.060 Uiso 1 1 calc R U . . .
C22 C 1.0077(4) 0.7493(3) 1.1061(3) 0.0472(11) Uani 1 1 d . U . . .
H22 H 0.9744 0.7649 1.1449 0.057 Uiso 1 1 calc R U . . .
C24 C 1.1718(4) 0.7555(4) 1.0719(3) 0.0617(15) Uani 1 1 d . U . . .
H24 H 1.2506 0.7751 1.0866 0.074 Uiso 1 1 calc R U . . .
C551 C -0.2110(5) -0.0999(3) 0.4558(3) 0.0580(13) Uani 1 1 d . U . . .
B1 B -0.1453(4) 0.1779(3) 0.3807(2) 0.0290(9) Uani 1 1 d . U . . .
C33 C 0.7673(4) 0.4669(4) 1.1064(3) 0.0551(13) Uani 1 1 d . U . . .
H33 H 0.8027 0.4669 1.1557 0.066 Uiso 1 1 calc R U . . .
C63 C -0.5618(4) -0.0147(4) 0.2338(3) 0.0570(13) Uani 1 1 d . U . . .
C53 C -0.0025(6) 0.2102(4) 0.6646(3) 0.0677(16) Uani 1 1 d . U . . .
C315 C 0.4910(5) 0.3470(4) 0.7187(3) 0.0606(14) Uani 1 1 d . U . . .
H31G H 0.5326 0.3499 0.6820 0.073 Uiso 1 1 calc R U . . .
H31H H 0.4333 0.2855 0.6965 0.073 Uiso 1 1 calc R U . . .
C43 C -0.3332(5) 0.3825(4) 0.5156(4) 0.0637(14) Uani 1 1 d . U . . .
C314 C 0.3572(5) 0.3939(5) 0.6489(3) 0.082(2) Uani 1 1 d . U . . .
H31I H 0.3199 0.4384 0.6539 0.122 Uiso 1 1 calc R U . . .
H31J H 0.3016 0.3328 0.6298 0.122 Uiso 1 1 calc R U . . .
H31K H 0.3970 0.3966 0.6118 0.122 Uiso 1 1 calc R U . . .
C1S1 C -0.373(4) 0.122(3) 0.5700(17) 0.137(10) Uani 0.5 1 d D U P A -1
H1S1 H -0.3681 0.1232 0.5198 0.206 Uiso 0.5 1 calc R U P A -1
H1S2 H -0.3023 0.1226 0.6012 0.206 Uiso 0.5 1 calc R U P A -1
H1S3 H -0.3876 0.1759 0.5982 0.206 Uiso 0.5 1 calc R U P A -1
C2S1 C -0.461(5) 0.042(3) 0.557(2) 0.135(6) Uani 0.5 1 d D U P A -1
H2S1 H -0.5170 0.0608 0.5774 0.162 Uiso 0.5 1 calc R U P A -1
H2S2 H -0.4302 0.0101 0.5873 0.162 Uiso 0.5 1 calc R U P A -1
O1S1 O -0.520(3) -0.0251(17) 0.4721(11) 0.135(6) Uani 0.5 1 d D U P A -1
C3S1 C -0.594(4) -0.118(3) 0.4577(14) 0.137(10) Uani 0.5 1 d D U P A -1
H3S1 H -0.5503 -0.1467 0.4848 0.164 Uiso 0.5 1 calc R U P A -1
H3S2 H -0.6540 -0.1130 0.4799 0.164 Uiso 0.5 1 calc R U P A -1
C4S1 C -0.6441(18) -0.1763(11) 0.3746(11) 0.115(6) Uani 0.5 1 d D U P A -1
H4S1 H -0.6963 -0.1531 0.3489 0.173 Uiso 0.5 1 calc R U P A -1
H4S2 H -0.6839 -0.2384 0.3680 0.173 Uiso 0.5 1 calc R U P A -1
H4S3 H -0.5855 -0.1763 0.3511 0.173 Uiso 0.5 1 calc R U P A -1
H3NN H 0.658(4) 0.599(3) 0.723(3) 0.047(14) Uiso 1 1 d . . . . .
H2NN H 0.572(5) 0.521(3) 0.724(3) 0.049(15) Uiso 1 1 d . . . . .
H1NN H 0.666(4) 0.512(4) 0.712(3) 0.052(15) Uiso 1 1 d . . . . .
F751 F 0.1161(5) -0.0385(3) 0.2549(3) 0.0669(18) Uani 0.755(13) 1 d . U P B 1
F752 F 0.0921(6) 0.0193(3) 0.1703(3) 0.071(2) Uani 0.755(13) 1 d . U P B 1
F753 F -0.0490(4) -0.0606(4) 0.1862(3) 0.0533(14) Uani 0.755(13) 1 d . U P B 1
F754 F 0.010(3) 0.0144(14) 0.1540(9) 0.110(8) Uani 0.245(13) 1 d . U P B 2
F755 F -0.010(3) -0.0596(14) 0.224(2) 0.145(11) Uani 0.245(13) 1 d . U P B 2
F756 F 0.1460(18) 0.003(2) 0.2222(14) 0.127(10) Uani 0.245(13) 1 d . U P B 2
F431 F -0.3662(16) 0.3239(8) 0.5389(11) 0.111(6) Uani 0.516(16) 1 d . U P C 1
F432 F -0.2712(8) 0.4648(7) 0.5857(4) 0.067(3) Uani 0.516(16) 1 d . U P C 1
F433 F -0.4105(11) 0.4085(12) 0.4797(10) 0.077(4) Uani 0.516(16) 1 d . U P C 1
F434 F -0.3011(9) 0.3945(16) 0.5859(6) 0.124(7) Uani 0.484(16) 1 d . U P C 2
F435 F -0.4255(9) 0.2932(7) 0.4838(10) 0.091(4) Uani 0.484(16) 1 d . U P C 2
F436 F -0.3917(16) 0.4288(12) 0.5014(14) 0.103(6) Uani 0.484(16) 1 d . U P C 2
F651 F -0.4010(7) 0.0598(5) 0.0299(3) 0.068(4) Uani 0.520(16) 1 d . U P D 1
F652 F -0.2249(8) 0.1199(6) 0.0879(4) 0.046(2) Uani 0.520(16) 1 d . U P D 1
F653 F -0.3289(9) 0.1993(9) 0.1006(8) 0.051(2) Uani 0.520(16) 1 d . U P D 1
F654 F -0.4415(7) 0.1054(10) 0.0454(6) 0.092(4) Uani 0.480(16) 1 d . U P D 2
F655 F -0.2963(11) 0.0720(8) 0.0580(5) 0.062(4) Uani 0.480(16) 1 d . U P D 2
F656 F -0.2820(13) 0.2081(10) 0.1152(9) 0.066(3) Uani 0.480(16) 1 d . U P D 2
C213 C 1.0656(9) 0.6488(8) 0.8021(7) 0.0650(18) Uani 0.542(7) 1 d . U P E 1
H21A H 1.0359 0.5847 0.7662 0.098 Uiso 0.542(7) 1 calc R U P E 1
H21B H 1.1228 0.6575 0.8494 0.098 Uiso 0.542(7) 1 calc R U P E 1
H21C H 1.0983 0.6865 0.7766 0.098 Uiso 0.542(7) 1 calc R U P E 1
C211 C 0.972(2) 0.676(2) 0.8235(12) 0.064(2) Uani 0.542(7) 1 d . U P E 1
H211 H 1.0131 0.7378 0.8661 0.076 Uiso 0.542(7) 1 calc R U P E 1
C212 C 0.9044(9) 0.6930(9) 0.7659(8) 0.0650(18) Uani 0.542(7) 1 d . U P E 1
H21D H 0.9506 0.7271 0.7438 0.098 Uiso 0.542(7) 1 calc R U P E 1
H21E H 0.8631 0.7286 0.7893 0.098 Uiso 0.542(7) 1 calc R U P E 1
H21F H 0.8519 0.6352 0.7245 0.098 Uiso 0.542(7) 1 calc R U P E 1
C222 C 0.857(5) 0.440(3) 0.7529(14) 0.053(4) Uani 0.542(7) 1 d . U P E 1
H22D H 0.8752 0.4730 0.7201 0.079 Uiso 0.542(7) 1 calc R U P E 1
H22E H 0.7772 0.4213 0.7439 0.079 Uiso 0.542(7) 1 calc R U P E 1
H22F H 0.8786 0.3863 0.7398 0.079 Uiso 0.542(7) 1 calc R U P E 1
C221 C 0.921(5) 0.502(3) 0.8393(19) 0.036(3) Uani 0.542(7) 1 d . U P E 1
H221 H 1.0024 0.5175 0.8468 0.043 Uiso 0.542(7) 1 calc R U P E 1
C223 C 0.894(3) 0.4471(15) 0.8894(11) 0.036(3) Uani 0.542(7) 1 d . U P E 1
H22A H 0.8142 0.4262 0.8798 0.053 Uiso 0.542(7) 1 calc R U P E 1
H22B H 0.9342 0.4858 0.9449 0.053 Uiso 0.542(7) 1 calc R U P E 1
H22C H 0.9181 0.3946 0.8752 0.053 Uiso 0.542(7) 1 calc R U P E 1
C216 C 0.9933(11) 0.7702(9) 0.8400(8) 0.0650(18) Uani 0.458(7) 1 d . U P E 2
H21G H 1.0240 0.7936 0.8051 0.098 Uiso 0.458(7) 1 calc R U P E 2
H21H H 1.0499 0.7962 0.8920 0.098 Uiso 0.458(7) 1 calc R U P E 2
H21I H 0.9284 0.7872 0.8437 0.098 Uiso 0.458(7) 1 calc R U P E 2
C214 C 0.957(3) 0.664(2) 0.8065(14) 0.064(2) Uani 0.458(7) 1 d . U P E 2
H214 H 1.0256 0.6488 0.8047 0.076 Uiso 0.458(7) 1 calc R U P E 2
C215 C 0.8776(11) 0.6255(11) 0.7222(8) 0.064(2) Uani 0.458(7) 1 d . U P E 2
H21J H 0.8577 0.5594 0.6994 0.095 Uiso 0.458(7) 1 calc R U P E 2
H21K H 0.9138 0.6526 0.6914 0.095 Uiso 0.458(7) 1 calc R U P E 2
H21L H 0.8101 0.6400 0.7220 0.095 Uiso 0.458(7) 1 calc R U P E 2
C225 C 0.873(6) 0.444(4) 0.7685(17) 0.053(4) Uani 0.458(7) 1 d . U P E 2
H22G H 0.8937 0.3901 0.7582 0.079 Uiso 0.458(7) 1 calc R U P E 2
H22H H 0.8949 0.4756 0.7354 0.079 Uiso 0.458(7) 1 calc R U P E 2
H22I H 0.7924 0.4265 0.7569 0.079 Uiso 0.458(7) 1 calc R U P E 2
C224 C 0.930(6) 0.506(3) 0.851(2) 0.036(3) Uani 0.458(7) 1 d . U P E 2
H224 H 1.0124 0.5229 0.8617 0.043 Uiso 0.458(7) 1 calc R U P E 2
C226 C 0.903(3) 0.4675(19) 0.9086(14) 0.036(3) Uani 0.458(7) 1 d . U P E 2
H22J H 0.8222 0.4375 0.8922 0.053 Uiso 0.458(7) 1 calc R U P E 2
H22K H 0.9294 0.5167 0.9604 0.053 Uiso 0.458(7) 1 calc R U P E 2
H22L H 0.9393 0.4232 0.9110 0.053 Uiso 0.458(7) 1 calc R U P E 2
C11 C 0.7126(13) 0.7279(10) 1.0362(8) 0.0310(13) Uani 0.579(11) 1 d D U P F 1
C12 C 0.7173(13) 0.7552(10) 1.1140(8) 0.0316(15) Uani 0.579(11) 1 d D U P F 1
H12 H 0.7628 0.7386 1.1493 0.038 Uiso 0.579(11) 1 calc R U P F 1
C13 C 0.6549(10) 0.8069(9) 1.1400(7) 0.039(2) Uani 0.579(11) 1 d D U P F 1
H13 H 0.6576 0.8249 1.1928 0.047 Uiso 0.579(11) 1 calc R U P F 1
C14 C 0.5894(10) 0.8321(6) 1.0895(6) 0.042(2) Uani 0.579(11) 1 d D U P F 1
H14 H 0.5466 0.8665 1.1079 0.051 Uiso 0.579(11) 1 calc R U P F 1
C15 C 0.5851(9) 0.8083(6) 1.0128(6) 0.0377(18) Uani 0.579(11) 1 d D U P F 1
H15 H 0.5399 0.8264 0.9787 0.045 Uiso 0.579(11) 1 calc R U P F 1
C16 C 0.6481(9) 0.7570(8) 0.9856(6) 0.0324(19) Uani 0.579(11) 1 d D U P F 1
C441 C 0.7288(17) 0.7222(13) 1.0429(10) 0.0310(13) Uani 0.421(11) 1 d DG U P F
2
C442 C 0.7328(17) 0.7411(14) 1.1198(10) 0.0316(15) Uani 0.421(11) 1 d DG U P F
2
H42A H 0.7662 0.7114 1.1485 0.038 Uiso 0.421(11) 1 calc R U P F 2
C443 C 0.6879(13) 0.8034(12) 1.1547(7) 0.039(2) Uani 0.421(11) 1 d DG U P F 2
H43 H 0.6906 0.8163 1.2072 0.047 Uiso 0.421(11) 1 calc R U P F 2
C444 C 0.6390(11) 0.8467(9) 1.1126(7) 0.042(2) Uani 0.421(11) 1 d DG U P F 2
H44A H 0.6083 0.8893 1.1365 0.051 Uiso 0.421(11) 1 calc R U P F 2
C445 C 0.6350(11) 0.8279(8) 1.0358(7) 0.0377(18) Uani 0.421(11) 1 d DG U P F 2
H45 H 0.6016 0.8575 1.0071 0.045 Uiso 0.421(11) 1 calc R U P F 2
C446 C 0.6799(12) 0.7656(11) 1.0009(7) 0.0324(19) Uani 0.421(11) 1 d DG U P F 2
C112 C 0.7188(10) 0.9189(7) 0.9126(7) 0.054(2) Uani 0.565(9) 1 d D U P F 1
H11D H 0.6927 0.9273 0.9574 0.081 Uiso 0.565(9) 1 calc R U P F 1
H11E H 0.6564 0.9027 0.8653 0.081 Uiso 0.565(9) 1 calc R U P F 1
H11F H 0.7766 0.9756 0.9217 0.081 Uiso 0.565(9) 1 calc R U P F 1
C111 C 0.7670(10) 0.8425(8) 0.9020(8) 0.041(2) Uani 0.565(9) 1 d D U P F 1
H111 H 0.7861 0.8311 0.8531 0.049 Uiso 0.565(9) 1 calc R U P F 1
C113 C 0.8744(9) 0.8710(7) 0.9704(7) 0.048(2) Uani 0.565(9) 1 d D U P F 1
H11A H 0.9317 0.9223 0.9704 0.073 Uiso 0.565(9) 1 calc R U P F 1
H11B H 0.9005 0.8198 0.9646 0.073 Uiso 0.565(9) 1 calc R U P F 1
H11C H 0.8596 0.8893 1.0198 0.073 Uiso 0.565(9) 1 calc R U P F 1
C122 C 0.5471(19) 0.738(2) 0.7491(13) 0.061(5) Uani 0.565(9) 1 d D U P F 1
H12D H 0.5515 0.6818 0.7147 0.092 Uiso 0.565(9) 1 calc R U P F 1
H12E H 0.6148 0.7890 0.7619 0.092 Uiso 0.565(9) 1 calc R U P F 1
H12F H 0.4822 0.7485 0.7224 0.092 Uiso 0.565(9) 1 calc R U P F 1
C121 C 0.5358(14) 0.7279(15) 0.8240(10) 0.045(2) Uani 0.565(9) 1 d D U P F 1
H121 H 0.5173 0.7808 0.8524 0.054 Uiso 0.565(9) 1 calc R U P F 1
C123 C 0.441(2) 0.6432(17) 0.8083(18) 0.051(3) Uani 0.565(9) 1 d D U P F 1
H12A H 0.4502 0.5898 0.7740 0.076 Uiso 0.565(9) 1 calc R U P F 1
H12B H 0.3702 0.6475 0.7830 0.076 Uiso 0.565(9) 1 calc R U P F 1
H12C H 0.4411 0.6373 0.8578 0.076 Uiso 0.565(9) 1 calc R U P F 1
C412 C 0.7752(13) 0.9319(9) 0.9455(10) 0.054(2) Uani 0.435(9) 1 d D U P F 2
H41A H 0.7647 0.9433 0.9963 0.081 Uiso 0.435(9) 1 calc R U P F 2
H41B H 0.7067 0.9244 0.9067 0.081 Uiso 0.435(9) 1 calc R U P F 2
H41C H 0.8364 0.9834 0.9498 0.081 Uiso 0.435(9) 1 calc R U P F 2
C411 C 0.8030(14) 0.8446(11) 0.9200(11) 0.041(2) Uani 0.435(9) 1 d D U P F 2
H411 H 0.8133 0.8384 0.8686 0.049 Uiso 0.435(9) 1 calc R U P F 2
C413 C 0.9170(12) 0.8571(9) 0.9734(10) 0.048(2) Uani 0.435(9) 1 d D U P F 2
H41D H 0.9716 0.9150 0.9817 0.073 Uiso 0.435(9) 1 calc R U P F 2
H41E H 0.9405 0.8071 0.9488 0.073 Uiso 0.435(9) 1 calc R U P F 2
H41F H 0.9118 0.8572 1.0237 0.073 Uiso 0.435(9) 1 calc R U P F 2
C422 C 0.580(3) 0.761(3) 0.7678(17) 0.061(5) Uani 0.435(9) 1 d D U P F 2
H42B H 0.5134 0.7652 0.7368 0.092 Uiso 0.435(9) 1 calc R U P F 2
H42C H 0.5948 0.7084 0.7365 0.092 Uiso 0.435(9) 1 calc R U P F 2
H42D H 0.6439 0.8163 0.7835 0.092 Uiso 0.435(9) 1 calc R U P F 2
C421 C 0.5628(19) 0.748(2) 0.8407(14) 0.045(2) Uani 0.435(9) 1 d D U P F 2
H421 H 0.5528 0.8033 0.8735 0.054 Uiso 0.435(9) 1 calc R U P F 2
C423 C 0.459(3) 0.666(2) 0.819(2) 0.051(3) Uani 0.435(9) 1 d D U P F 2
H42E H 0.4704 0.6104 0.7906 0.076 Uiso 0.435(9) 1 calc R U P F 2
H42F H 0.3953 0.6716 0.7847 0.076 Uiso 0.435(9) 1 calc R U P F 2
H42G H 0.4446 0.6634 0.8659 0.076 Uiso 0.435(9) 1 calc R U P F 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N1 2.048(4) . ?
Fe1 Si1 2.3044(12) . ?
Fe1 P2 2.3142(12) . ?
Fe1 P3 2.3171(11) . ?
Fe1 P1 2.3495(11) . ?
P3 C36 1.830(4) . ?
P3 C316 1.840(4) . ?
P3 C312 1.840(4) . ?
Si1 C441 1.797(10) . ?
Si1 C21 1.885(4) . ?
Si1 C31 1.892(4) . ?
Si1 C11 1.966(9) . ?
P2 C26 1.820(5) . ?
P2 C211 1.84(3) . ?
P2 C224 1.87(6) . ?
P2 C221 1.87(5) . ?
P2 C214 1.91(3) . ?
P1 C421 1.72(3) . ?
P1 C16 1.796(10) . ?
P1 C111 1.828(15) . ?
P1 C446 1.910(11) . ?
P1 C411 1.97(2) . ?
P1 C121 1.980(18) . ?
F453 C45 1.322(5) . ?
F733 C73 1.321(5) . ?
F732 C73 1.347(5) . ?
F731 C73 1.341(5) . ?
F452 C45 1.337(5) . ?
F451 C45 1.317(5) . ?
F553 C551 1.319(6) . ?
F552 C551 1.341(7) . ?
F533 C53 1.319(7) . ?
F551 C551 1.291(7) . ?
F633 C63 1.306(6) . ?
C61 C62 1.392(6) . ?
C61 C66 1.399(5) . ?
C61 B1 1.640(6) . ?
F632 C63 1.319(6) . ?
C51 C56 1.386(5) . ?
C51 C52 1.398(6) . ?
C51 B1 1.634(5) . ?
C66 C651 1.388(6) . ?
N2 C313 1.458(6) . ?
N2 C315 1.464(7) . ?
N2 C314 1.474(6) . ?
F532 C53 1.310(8) . ?
C36 C35 1.386(5) . ?
C36 C31 1.400(6) . ?
C31 C32 1.397(5) . ?
F531 C53 1.318(7) . ?
C731 C74 1.384(6) . ?
C731 C72 1.392(6) . ?
C731 C73 1.482(6) . ?
C46 C451 1.393(5) . ?
C46 C41 1.399(5) . ?
C631 C64 1.384(6) . ?
C631 C62 1.398(6) . ?
C631 C63 1.481(7) . ?
F631 C63 1.317(7) . ?
C35 C34 1.388(6) . ?
C71 C72 1.389(6) . ?
C71 C76 1.403(5) . ?
C71 B1 1.645(6) . ?
C41 C42 1.400(5) . ?
C41 B1 1.635(6) . ?
C451 C44 1.371(6) . ?
C451 C45 1.498(5) . ?
C76 C75 1.379(6) . ?
C44 C431 1.386(6) . ?
C751 F755 1.18(2) . ?
C751 F756 1.234(17) . ?
C751 F752 1.293(6) . ?
C751 F753 1.354(7) . ?
C751 F751 1.377(6) . ?
C751 F754 1.393(18) . ?
C751 C75 1.493(6) . ?
C651 C64 1.373(6) . ?
C651 C65 1.500(6) . ?
C52 C531 1.399(5) . ?
C75 C74 1.384(6) . ?
C56 C55 1.395(5) . ?
C316 C315 1.517(7) . ?
C42 C431 1.384(6) . ?
C431 C43 1.498(7) . ?
C312 C313 1.542(6) . ?
C21 C22 1.392(6) . ?
C21 C26 1.406(6) . ?
C55 C54 1.379(7) . ?
C55 C551 1.503(6) . ?
C54 C531 1.383(7) . ?
C531 C53 1.493(7) . ?
C26 C25 1.400(6) . ?
C23 C24 1.380(7) . ?
C23 C22 1.384(6) . ?
C65 F655 1.186(7) . ?
C65 F651 1.276(7) . ?
C65 F653 1.278(14) . ?
C65 F656 1.334(15) . ?
C65 F654 1.442(9) . ?
C65 F652 1.479(9) . ?
C32 C33 1.376(7) . ?
C25 C24 1.371(7) . ?
C34 C33 1.369(8) . ?
C43 F431 1.212(10) . ?
C43 F434 1.248(12) . ?
C43 F436 1.262(18) . ?
C43 F433 1.336(15) . ?
C43 F432 1.453(11) . ?
C43 F435 1.489(12) . ?
C1S1 C2S1 1.43(3) . ?
C2S1 O1S1 1.524(19) . ?
O1S1 C3S1 1.50(2) . ?
C3S1 C4S1 1.46(3) . ?
C213 C211 1.51(3) . ?
C211 C212 1.40(2) . ?
C222 C221 1.54(3) . ?
C221 C223 1.55(4) . ?
C216 C214 1.57(4) . ?
C214 C215 1.53(3) . ?
C225 C224 1.47(3) . ?
C224 C226 1.50(5) . ?
C11 C12 1.397(9) . ?
C11 C16 1.418(9) . ?
C12 C13 1.395(9) . ?
C13 C14 1.378(10) . ?
C14 C15 1.378(10) . ?
C15 C16 1.406(9) . ?
C441 C442 1.3900 . ?
C441 C446 1.3900 . ?
C442 C443 1.3900 . ?
C443 C444 1.3900 . ?
C444 C445 1.3900 . ?
C445 C446 1.3900 . ?
C112 C111 1.537(10) . ?
C111 C113 1.537(10) . ?
C122 C121 1.525(11) . ?
C121 C123 1.513(11) . ?
C412 C411 1.543(12) . ?
C411 C413 1.534(12) . ?
C422 C421 1.530(13) . ?
C421 C423 1.521(13) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Fe1 Si1 175.73(14) . . ?
N1 Fe1 P2 102.17(13) . . ?
Si1 Fe1 P2 80.06(4) . . ?
N1 Fe1 P3 96.32(14) . . ?
Si1 Fe1 P3 79.42(4) . . ?
P2 Fe1 P3 115.73(4) . . ?
N1 Fe1 P1 101.95(13) . . ?
Si1 Fe1 P1 79.97(4) . . ?
P2 Fe1 P1 117.96(5) . . ?
P3 Fe1 P1 117.15(4) . . ?
C36 P3 C316 103.31(19) . . ?
C36 P3 C312 101.87(18) . . ?
C316 P3 C312 95.5(2) . . ?
C36 P3 Fe1 114.05(13) . . ?
C316 P3 Fe1 118.63(15) . . ?
C312 P3 Fe1 120.29(14) . . ?
C441 Si1 C21 108.4(7) . . ?
C441 Si1 C31 103.5(7) . . ?
C21 Si1 C31 104.75(18) . . ?
C21 Si1 C11 112.6(5) . . ?
C31 Si1 C11 106.7(5) . . ?
C441 Si1 Fe1 114.9(5) . . ?
C21 Si1 Fe1 112.39(14) . . ?
C31 Si1 Fe1 112.04(13) . . ?
C11 Si1 Fe1 108.2(4) . . ?
C26 P2 C211 99.3(8) . . ?
C26 P2 C224 98.8(15) . . ?
C26 P2 C221 105.1(13) . . ?
C211 P2 C221 102.9(19) . . ?
C26 P2 C214 108.4(10) . . ?
C224 P2 C214 103(2) . . ?
C26 P2 Fe1 113.74(14) . . ?
C211 P2 Fe1 118.3(8) . . ?
C224 P2 Fe1 118(2) . . ?
C221 P2 Fe1 115.3(19) . . ?
C214 P2 Fe1 113.7(10) . . ?
C16 P1 C111 106.5(6) . . ?
C421 P1 C446 110.4(11) . . ?
C421 P1 C411 105.0(9) . . ?
C446 P1 C411 93.9(8) . . ?
C16 P1 C121 101.6(8) . . ?
C111 P1 C121 98.4(6) . . ?
C421 P1 Fe1 122.1(11) . . ?
C16 P1 Fe1 112.1(4) . . ?
C111 P1 Fe1 122.4(4) . . ?
C446 P1 Fe1 108.5(4) . . ?
C411 P1 Fe1 113.4(4) . . ?
C121 P1 Fe1 113.2(7) . . ?
C62 C61 C66 115.3(4) . . ?
C62 C61 B1 124.6(3) . . ?
C66 C61 B1 119.5(4) . . ?
C56 C51 C52 116.5(3) . . ?
C56 C51 B1 122.5(3) . . ?
C52 C51 B1 120.5(3) . . ?
C651 C66 C61 123.0(4) . . ?
C313 N2 C315 111.9(4) . . ?
C313 N2 C314 110.1(4) . . ?
C315 N2 C314 109.6(4) . . ?
C35 C36 C31 121.1(4) . . ?
C35 C36 P3 124.8(3) . . ?
C31 C36 P3 114.2(3) . . ?
C32 C31 C36 117.7(4) . . ?
C32 C31 Si1 127.2(4) . . ?
C36 C31 Si1 115.1(3) . . ?
C74 C731 C72 121.1(4) . . ?
C74 C731 C73 117.1(4) . . ?
C72 C731 C73 121.9(4) . . ?
C451 C46 C41 122.5(4) . . ?
C64 C631 C62 121.3(4) . . ?
C64 C631 C63 119.9(4) . . ?
C62 C631 C63 118.8(4) . . ?
C36 C35 C34 119.1(5) . . ?
C72 C71 C76 115.7(4) . . ?
C72 C71 B1 124.2(3) . . ?
C76 C71 B1 119.7(4) . . ?
C46 C41 C42 115.2(3) . . ?
C46 C41 B1 124.2(3) . . ?
C42 C41 B1 119.7(3) . . ?
C61 C62 C631 121.8(4) . . ?
C44 C451 C46 120.7(4) . . ?
C44 C451 C45 119.2(4) . . ?
C46 C451 C45 120.0(4) . . ?
C75 C76 C71 122.7(4) . . ?
C451 C44 C431 118.4(4) . . ?
F755 C751 F756 118(2) . . ?
F752 C751 F753 107.5(5) . . ?
F752 C751 F751 105.3(5) . . ?
F753 C751 F751 103.3(4) . . ?
F755 C751 F754 108(2) . . ?
F756 C751 F754 102.7(17) . . ?
F755 C751 C75 109.3(13) . . ?
F756 C751 C75 113.2(12) . . ?
F752 C751 C75 114.4(4) . . ?
F753 C751 C75 114.8(4) . . ?
F751 C751 C75 110.5(4) . . ?
F754 C751 C75 104.1(7) . . ?
C64 C651 C66 120.7(4) . . ?
C64 C651 C65 120.6(4) . . ?
C66 C651 C65 118.7(4) . . ?
C51 C52 C531 121.8(4) . . ?
C76 C75 C74 120.5(4) . . ?
C76 C75 C751 121.6(4) . . ?
C74 C75 C751 117.9(4) . . ?
C71 C72 C731 122.0(4) . . ?
C731 C74 C75 118.0(4) . . ?
C51 C56 C55 122.1(4) . . ?
F451 C45 F453 107.5(4) . . ?
F451 C45 F452 105.6(4) . . ?
F453 C45 F452 105.4(3) . . ?
F451 C45 C451 112.2(4) . . ?
F453 C45 C451 113.0(3) . . ?
F452 C45 C451 112.6(4) . . ?
C315 C316 P3 111.8(3) . . ?
C431 C42 C41 122.6(4) . . ?
C42 C431 C44 120.7(4) . . ?
C42 C431 C43 120.6(4) . . ?
C44 C431 C43 118.7(4) . . ?
F733 C73 F731 106.7(4) . . ?
F733 C73 F732 105.0(4) . . ?
F731 C73 F732 104.2(4) . . ?
F733 C73 C731 114.0(4) . . ?
F731 C73 C731 112.9(4) . . ?
F732 C73 C731 113.1(4) . . ?
C313 C312 P3 111.4(3) . . ?
C651 C64 C631 117.9(4) . . ?
C22 C21 C26 118.7(4) . . ?
C22 C21 Si1 127.6(3) . . ?
C26 C21 Si1 113.6(3) . . ?
C54 C55 C56 120.6(4) . . ?
C54 C55 C551 119.8(4) . . ?
C56 C55 C551 119.6(4) . . ?
C55 C54 C531 118.7(4) . . ?
C54 C531 C52 120.3(4) . . ?
C54 C531 C53 120.2(4) . . ?
C52 C531 C53 119.5(4) . . ?
C25 C26 C21 119.0(4) . . ?
C25 C26 P2 124.8(4) . . ?
C21 C26 P2 116.2(3) . . ?
C24 C23 C22 119.8(5) . . ?
F651 C65 F653 110.6(7) . . ?
F655 C65 F656 113.9(9) . . ?
F655 C65 F654 106.5(7) . . ?
F656 C65 F654 100.6(7) . . ?
F651 C65 F652 101.5(5) . . ?
F653 C65 F652 101.3(7) . . ?
F655 C65 C651 114.3(5) . . ?
F651 C65 C651 116.1(5) . . ?
F653 C65 C651 114.5(8) . . ?
F656 C65 C651 111.2(8) . . ?
F654 C65 C651 109.1(5) . . ?
F652 C65 C651 111.1(4) . . ?
C33 C32 C31 121.5(5) . . ?
C24 C25 C26 121.2(5) . . ?
N2 C313 C312 112.4(4) . . ?
C33 C34 C35 120.9(4) . . ?
C23 C22 C21 121.2(4) . . ?
C25 C24 C23 120.0(5) . . ?
F551 C551 F553 107.2(4) . . ?
F551 C551 F552 105.8(5) . . ?
F553 C551 F552 104.4(5) . . ?
F551 C551 C55 113.3(5) . . ?
F553 C551 C55 112.7(5) . . ?
F552 C551 C55 112.8(4) . . ?
C51 B1 C41 112.4(3) . . ?
C51 B1 C61 115.1(3) . . ?
C41 B1 C61 101.2(3) . . ?
C51 B1 C71 103.0(3) . . ?
C41 B1 C71 115.3(3) . . ?
C61 B1 C71 110.4(3) . . ?
C34 C33 C32 119.8(4) . . ?
F633 C63 F631 105.3(5) . . ?
F633 C63 F632 105.1(5) . . ?
F631 C63 F632 105.9(5) . . ?
F633 C63 C631 114.1(4) . . ?
F631 C63 C631 113.0(4) . . ?
F632 C63 C631 112.7(5) . . ?
F532 C53 F531 106.1(6) . . ?
F532 C53 F533 104.4(5) . . ?
F531 C53 F533 105.4(6) . . ?
F532 C53 C531 113.1(5) . . ?
F531 C53 C531 113.5(4) . . ?
F533 C53 C531 113.6(5) . . ?
N2 C315 C316 112.3(4) . . ?
F434 C43 F436 113.2(13) . . ?
F431 C43 F433 116.1(12) . . ?
F431 C43 F432 105.1(9) . . ?
F433 C43 F432 100.3(8) . . ?
F434 C43 F435 99.8(9) . . ?
F436 C43 F435 97.4(10) . . ?
F431 C43 C431 116.7(6) . . ?
F434 C43 C431 117.6(7) . . ?
F436 C43 C431 117.7(11) . . ?
F433 C43 C431 110.7(10) . . ?
F432 C43 C431 105.8(6) . . ?
F435 C43 C431 106.8(6) . . ?
C1S1 C2S1 O1S1 116(2) . . ?
C3S1 O1S1 C2S1 117.5(16) . . ?
C4S1 C3S1 O1S1 112(2) . . ?
C212 C211 C213 114.1(14) . . ?
C212 C211 P2 114.7(17) . . ?
C213 C211 P2 116.9(16) . . ?
C222 C221 C223 108(3) . . ?
C222 C221 P2 114(4) . . ?
C223 C221 P2 113(3) . . ?
C215 C214 C216 108(2) . . ?
C215 C214 P2 113(2) . . ?
C216 C214 P2 112.4(16) . . ?
C225 C224 C226 115(4) . . ?
C225 C224 P2 110(4) . . ?
C226 C224 P2 107(4) . . ?
C12 C11 C16 119.1(6) . . ?
C12 C11 Si1 124.5(8) . . ?
C16 C11 Si1 116.4(8) . . ?
C13 C12 C11 119.9(7) . . ?
C14 C13 C12 120.5(7) . . ?
C13 C14 C15 121.2(7) . . ?
C14 C15 C16 119.3(7) . . ?
C15 C16 C11 120.0(6) . . ?
C15 C16 P1 127.7(8) . . ?
C11 C16 P1 111.7(7) . . ?
C442 C441 C446 120.0 . . ?
C442 C441 Si1 126.4(9) . . ?
C446 C441 Si1 113.6(9) . . ?
C443 C442 C441 120.0 . . ?
C444 C443 C442 120.0 . . ?
C443 C444 C445 120.0 . . ?
C446 C445 C444 120.0 . . ?
C445 C446 C441 120.0 . . ?
C445 C446 P1 122.6(8) . . ?
C441 C446 P1 117.4(8) . . ?
C112 C111 C113 110.9(8) . . ?
C112 C111 P1 115.7(10) . . ?
C113 C111 P1 106.2(8) . . ?
C123 C121 C122 112.6(12) . . ?
C123 C121 P1 110.6(16) . . ?
C122 C121 P1 113.3(13) . . ?
C413 C411 C412 111.5(11) . . ?
C413 C411 P1 118.3(11) . . ?
C412 C411 P1 112.3(12) . . ?
C423 C421 C422 110.9(16) . . ?
C423 C421 P1 109(2) . . ?
C422 C421 P1 111(2) . . ?

_refine_diff_density_max         0.699
_refine_diff_density_min         -0.607
_refine_diff_density_rms         0.074

_shelxl_version_number           2013-3


_chemical_properties_physical    ', Air-sensitive,Moisture-sensitive'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_a14130_m_a
_database_code_depnum_ccdc_archive 'CCDC 1511364'
_audit_update_record             
;
2016-10-24 deposited with the CCDC.
2016-12-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        {[SiP(NMe)3]FeN2}{Na(THF)3}
_chemical_name_common            "Compound 6'"
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C45 H69 Fe N5 Na O3 P3 Si'
_chemical_formula_weight         927.89

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   16.278(3)
_cell_length_b                   12.177(2)
_cell_length_c                   24.314(4)
_cell_angle_alpha                90
_cell_angle_beta                 90.733(5)
_cell_angle_gamma                90
_cell_volume                     4819.0(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4002
_cell_measurement_theta_min      2.99
_cell_measurement_theta_max      25.66

_exptl_crystal_description       block
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.279
_exptl_crystal_F_000             1976
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.490
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            40561
_diffrn_reflns_av_unetI/netI     0.0707
_diffrn_reflns_av_R_equivalents  0.0638
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         0.838
_diffrn_reflns_theta_max         25.026
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.006
_diffrn_measured_fraction_theta_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 1.006
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 1.006
_diffrn_reflns_point_group_measured_fraction_full 0.983
_reflns_number_total             8216
_reflns_number_gt                6982
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0574P)²+42.0792P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8216
_refine_ls_number_parameters     533
_refine_ls_number_restraints     1166
_refine_ls_R_factor_all          0.0996
_refine_ls_R_factor_gt           0.0879
_refine_ls_wR_factor_ref         0.2294
_refine_ls_wR_factor_gt          0.2229
_refine_ls_goodness_of_fit_ref   1.173
_refine_ls_restrained_S_all      1.103
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.24734(9) 0.41851(7) 0.39900(4) 0.0146(2) Uani 1 1 d . U . . .
P1 P 0.35457(14) 0.37070(18) 0.35509(9) 0.0158(5) Uani 1 1 d . U . . .
P3 P 0.13437(14) 0.37358(18) 0.35774(9) 0.0140(4) Uani 1 1 d . U . . .
P2 P 0.24330(16) 0.54829(15) 0.45799(7) 0.0175(4) Uani 1 1 d . U . . .
Si1 Si 0.2463(2) 0.55666(15) 0.33855(8) 0.0193(5) Uani 1 1 d . U . . .
Na1 Na 0.2676(2) 0.3244(3) 0.59286(12) 0.0240(7) Uani 1 1 d . U . . .
N11 N 0.2524(5) 0.3272(5) 0.4550(2) 0.0188(13) Uani 1 1 d . U . . .
N12 N 0.2517(6) 0.2786(5) 0.4954(2) 0.0229(13) Uani 1 1 d . U . . .
N2 N 0.2554(6) 0.5406(5) 0.5925(2) 0.0296(13) Uani 1 1 d . U . . .
O1S3 O 0.4065(4) 0.3472(6) 0.6119(3) 0.0328(14) Uani 1 1 d . U . . .
C11 C 0.3903(6) 0.4657(7) 0.3006(3) 0.0199(16) Uani 1 1 d . U . . .
O1S2 O 0.2886(5) 0.1348(5) 0.6109(3) 0.0390(15) Uani 1 1 d . U . . .
C16 C 0.3419(6) 0.5591(7) 0.2941(4) 0.0237(17) Uani 1 1 d . U . . .
N1 N 0.4316(5) 0.1374(7) 0.3904(3) 0.0342(17) Uani 1 1 d . U . . .
C214 C 0.3340(6) 0.5523(8) 0.5056(4) 0.0233(18) Uani 1 1 d . U . . .
H21A H 0.3561 0.4767 0.5081 0.028 Uiso 1 1 calc R U . . .
H21B H 0.3766 0.5977 0.4879 0.028 Uiso 1 1 calc R U . . .
C313 C 0.1013(6) 0.1567(7) 0.3849(4) 0.0246(18) Uani 1 1 d . U . . .
H31A H 0.0991 0.0790 0.3728 0.029 Uiso 1 1 calc R U . . .
H31B H 0.1475 0.1640 0.4115 0.029 Uiso 1 1 calc R U . . .
C12 C 0.4569(6) 0.4473(8) 0.2671(4) 0.0247(19) Uani 1 1 d . U . . .
H12 H 0.4889 0.3825 0.2714 0.030 Uiso 1 1 calc R U . . .
C26 C 0.2355(6) 0.6955(6) 0.3740(3) 0.0267(19) Uani 1 1 d . U . . .
C213 C 0.3250(6) 0.5950(8) 0.5650(4) 0.0281(19) Uani 1 1 d . U . . .
H21C H 0.3764 0.5805 0.5861 0.034 Uiso 1 1 calc R U . . .
H21D H 0.3159 0.6753 0.5644 0.034 Uiso 1 1 calc R U . . .
C32 C 0.0419(7) 0.4306(9) 0.2606(4) 0.032(2) Uani 1 1 d . U . . .
H32 H 0.0067 0.3706 0.2686 0.038 Uiso 1 1 calc R U . . .
C211 C 0.1627(6) 0.5357(8) 0.5103(4) 0.0223(17) Uani 1 1 d . U . . .
H21E H 0.1134 0.5743 0.4960 0.027 Uiso 1 1 calc R U . . .
H21F H 0.1482 0.4569 0.5130 0.027 Uiso 1 1 calc R U . . .
C21 C 0.2324(5) 0.6887(6) 0.4316(3) 0.0171(15) Uani 1 1 d . U . . .
C212 C 0.1785(6) 0.5771(8) 0.5685(4) 0.0270(19) Uani 1 1 d . U . . .
H21G H 0.1778 0.6584 0.5682 0.032 Uiso 1 1 calc R U . . .
H21H H 0.1331 0.5523 0.5922 0.032 Uiso 1 1 calc R U . . .
C31 C 0.1087(6) 0.4521(7) 0.2949(4) 0.0195(16) Uani 1 1 d . U . . .
O1S4 O 0.1351(5) 0.3003(7) 0.6246(3) 0.0429(17) Uani 1 1 d . U . . .
N3 N 0.0270(5) 0.1830(6) 0.4117(3) 0.0230(15) Uani 1 1 d . U . . .
C114 C 0.4522(6) 0.3395(7) 0.3931(4) 0.0239(17) Uani 1 1 d . U . . .
H11A H 0.4975 0.3339 0.3665 0.029 Uiso 1 1 calc R U . . .
H11B H 0.4650 0.4007 0.4185 0.029 Uiso 1 1 calc R U . . .
C25 C 0.2296(6) 0.7990(7) 0.3502(4) 0.035(2) Uani 1 1 d . U . . .
H25 H 0.2331 0.8062 0.3114 0.042 Uiso 1 1 calc R U . . .
C36 C 0.1591(6) 0.5425(7) 0.2862(4) 0.0214(15) Uani 1 1 d . U . . .
C13 C 0.4769(6) 0.5241(7) 0.2270(4) 0.0255(19) Uani 1 1 d . U . . .
H13 H 0.5231 0.5126 0.2043 0.031 Uiso 1 1 calc R U . . .
C22 C 0.2236(6) 0.7836(7) 0.4642(4) 0.030(2) Uani 1 1 d . U . . .
H22 H 0.2224 0.7785 0.5031 0.037 Uiso 1 1 calc R U . . .
C15 C 0.3627(6) 0.6350(8) 0.2537(3) 0.0236(18) Uani 1 1 d . U . . .
H15 H 0.3307 0.6996 0.2491 0.028 Uiso 1 1 calc R U . . .
C314 C 0.1182(6) 0.2294(7) 0.3349(3) 0.0190(17) Uani 1 1 d . U . . .
H31C H 0.0711 0.2259 0.3088 0.023 Uiso 1 1 calc R U . . .
H31D H 0.1677 0.2027 0.3158 0.023 Uiso 1 1 calc R U . . .
C112 C 0.3543(6) 0.1448(7) 0.3590(4) 0.0298(18) Uani 1 1 d . U . . .
H11C H 0.3083 0.1560 0.3847 0.036 Uiso 1 1 calc R U . . .
H11D H 0.3446 0.0747 0.3393 0.036 Uiso 1 1 calc R U . . .
C33 C 0.0257(7) 0.4958(10) 0.2146(4) 0.039(2) Uani 1 1 d . U . . .
H33 H -0.0184 0.4781 0.1902 0.047 Uiso 1 1 calc R U . . .
C35 C 0.1400(7) 0.6090(8) 0.2396(4) 0.0296(19) Uani 1 1 d . U . . .
H35 H 0.1735 0.6710 0.2322 0.036 Uiso 1 1 calc R U . . .
C4S2 C 0.2634(8) 0.0587(8) 0.6511(4) 0.041(2) Uani 1 1 d . U . . .
H4S1 H 0.2089 0.0793 0.6657 0.049 Uiso 1 1 calc R U . . .
H4S2 H 0.3035 0.0560 0.6820 0.049 Uiso 1 1 calc R U . . .
C14 C 0.4292(6) 0.6171(7) 0.2205(3) 0.0250(18) Uani 1 1 d . U . . .
H14 H 0.4424 0.6692 0.1929 0.030 Uiso 1 1 calc R U . . .
C113 C 0.4472(7) 0.2331(8) 0.4257(4) 0.034(2) Uani 1 1 d . U . . .
H11E H 0.4994 0.2221 0.4462 0.040 Uiso 1 1 calc R U . . .
H11F H 0.4026 0.2393 0.4529 0.040 Uiso 1 1 calc R U . . .
C111 C 0.3554(6) 0.2385(7) 0.3176(3) 0.0210(17) Uani 1 1 d . U . . .
H11G H 0.3067 0.2337 0.2929 0.025 Uiso 1 1 calc R U . . .
H11H H 0.4053 0.2335 0.2948 0.025 Uiso 1 1 calc R U . . .
C2S3 C 0.5364(7) 0.2765(10) 0.5959(5) 0.044(3) Uani 1 1 d . U . . .
H2S1 H 0.5856 0.3205 0.6055 0.053 Uiso 1 1 calc R U . . .
H2S2 H 0.5517 0.2213 0.5680 0.053 Uiso 1 1 calc R U . . .
C1N2 C 0.2620(8) 0.5688(8) 0.6514(3) 0.037(2) Uani 1 1 d . U . . .
H1N4 H 0.3146 0.5424 0.6662 0.056 Uiso 1 1 calc R U . . .
H1N5 H 0.2169 0.5340 0.6713 0.056 Uiso 1 1 calc R U . . .
H1N6 H 0.2587 0.6486 0.6558 0.056 Uiso 1 1 calc R U . . .
C311 C 0.0358(5) 0.3828(6) 0.3941(3) 0.0187(16) Uani 1 1 d . U . . .
H31E H 0.0310 0.4558 0.4117 0.022 Uiso 1 1 calc R U . . .
H31F H -0.0102 0.3746 0.3674 0.022 Uiso 1 1 calc R U . . .
C3S2 C 0.2589(9) -0.0520(8) 0.6218(4) 0.048(3) Uani 1 1 d . U . . .
H3S1 H 0.2659 -0.1137 0.6480 0.058 Uiso 1 1 calc R U . . .
H3S2 H 0.2063 -0.0608 0.6014 0.058 Uiso 1 1 calc R U . . .
C4S3 C 0.4377(7) 0.2994(10) 0.6626(4) 0.040(2) Uani 1 1 d . U . . .
H4S3 H 0.3934 0.2604 0.6822 0.048 Uiso 1 1 calc R U . . .
H4S4 H 0.4604 0.3571 0.6871 0.048 Uiso 1 1 calc R U . . .
C4S1 C 0.0833(7) 0.3338(10) 0.6686(5) 0.045(3) Uani 1 1 d . U . . .
H4S5 H 0.0858 0.4144 0.6735 0.054 Uiso 1 1 calc R U . . .
H4S6 H 0.1006 0.2981 0.7034 0.054 Uiso 1 1 calc R U . . .
C312 C 0.0303(6) 0.2938(7) 0.4377(3) 0.0200(17) Uani 1 1 d . U . . .
H31G H 0.0787 0.2983 0.4627 0.024 Uiso 1 1 calc R U . . .
H31H H -0.0196 0.3053 0.4599 0.024 Uiso 1 1 calc R U . . .
C34 C 0.0743(6) 0.5863(9) 0.2049(4) 0.033(2) Uani 1 1 d . U . . .
H34 H 0.0628 0.6329 0.1744 0.040 Uiso 1 1 calc R U . . .
C3N1 C 0.0083(7) 0.1019(7) 0.4534(4) 0.035(2) Uani 1 1 d . U . . .
H3N1 H -0.0432 0.1216 0.4714 0.052 Uiso 1 1 calc R U . . .
H3N2 H 0.0529 0.0999 0.4809 0.052 Uiso 1 1 calc R U . . .
H3N3 H 0.0027 0.0295 0.4362 0.052 Uiso 1 1 calc R U . . .
C23 C 0.2167(7) 0.8842(8) 0.4382(5) 0.041(2) Uani 1 1 d . U . . .
H23 H 0.2105 0.9488 0.4597 0.049 Uiso 1 1 calc R U . . .
C3S3 C 0.5038(7) 0.2207(9) 0.6463(4) 0.039(2) Uani 1 1 d . U . . .
H3S3 H 0.4811 0.1472 0.6376 0.046 Uiso 1 1 calc R U . . .
H3S4 H 0.5466 0.2137 0.6754 0.046 Uiso 1 1 calc R U . . .
C1S3 C 0.4707(6) 0.3477(9) 0.5745(4) 0.039(2) Uani 1 1 d . U . . .
H1S1 H 0.4916 0.4234 0.5698 0.047 Uiso 1 1 calc R U . . .
H1S2 H 0.4511 0.3205 0.5383 0.047 Uiso 1 1 calc R U . . .
C3S1 C -0.0023(8) 0.2987(10) 0.6525(5) 0.049(3) Uani 1 1 d . U . . .
H3S5 H -0.0409 0.3614 0.6543 0.059 Uiso 1 1 calc R U . . .
H3S6 H -0.0220 0.2398 0.6772 0.059 Uiso 1 1 calc R U . . .
C24 C 0.2187(7) 0.8925(7) 0.3824(4) 0.040(2) Uani 1 1 d . U . . .
H24 H 0.2126 0.9623 0.3653 0.048 Uiso 1 1 calc R U . . .
C1S2 C 0.3269(8) 0.0748(8) 0.5667(4) 0.044(3) Uani 1 1 d . U . . .
H1S3 H 0.3832 0.1024 0.5606 0.053 Uiso 1 1 calc R U . . .
H1S4 H 0.2947 0.0834 0.5322 0.053 Uiso 1 1 calc R U . . .
C1N1 C 0.4282(8) 0.0384(9) 0.4249(5) 0.050(3) Uani 1 1 d . U . . .
H1N1 H 0.4183 -0.0260 0.4016 0.074 Uiso 1 1 calc R U . . .
H1N2 H 0.3835 0.0457 0.4513 0.074 Uiso 1 1 calc R U . . .
H1N3 H 0.4805 0.0296 0.4448 0.074 Uiso 1 1 calc R U . . .
C2S2 C 0.3291(8) -0.0439(8) 0.5840(4) 0.044(3) Uani 1 1 d . U . . .
H2S3 H 0.3218 -0.0934 0.5520 0.053 Uiso 1 1 calc R U . . .
H2S4 H 0.3814 -0.0620 0.6031 0.053 Uiso 1 1 calc R U . . .
C2S1 C 0.0049(8) 0.2570(13) 0.5941(6) 0.062(3) Uani 1 1 d . U . . .
H2S5 H -0.0330 0.1949 0.5870 0.075 Uiso 1 1 calc R U . . .
H2S6 H -0.0064 0.3160 0.5671 0.075 Uiso 1 1 calc R U . . .
C1S1 C 0.0914(7) 0.2213(11) 0.5924(5) 0.052(3) Uani 1 1 d . U . . .
H1S5 H 0.0979 0.1469 0.6082 0.063 Uiso 1 1 calc R U . . .
H1S6 H 0.1114 0.2207 0.5541 0.063 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N11 1.759(6) . ?
Fe1 P2 2.136(2) . ?
Fe1 P1 2.139(3) . ?
Fe1 P3 2.154(3) . ?
Fe1 Si1 2.234(2) . ?
P1 C111 1.850(8) . ?
P1 C11 1.859(9) . ?
P1 C114 1.867(9) . ?
P3 C31 1.846(9) . ?
P3 C311 1.846(8) . ?
P3 C314 1.859(8) . ?
P2 C21 1.835(8) . ?
P2 C211 1.846(9) . ?
P2 C214 1.866(10) . ?
Si1 C36 1.903(10) . ?
Si1 C16 1.905(10) . ?
Si1 C26 1.907(8) . ?
Na1 O1S4 2.319(8) . ?
Na1 O1S3 2.318(8) . ?
Na1 O1S2 2.374(7) . ?
Na1 N12 2.445(7) . ?
Na1 N2 2.641(7) . ?
Na1 C1S1 3.130(12) . ?
N11 N12 1.146(8) . ?
N2 C212 1.445(13) . ?
N2 C1N2 1.475(10) . ?
N2 C213 1.479(13) . ?
O1S3 C1S3 1.394(11) . ?
O1S3 C4S3 1.451(12) . ?
C11 C12 1.383(13) . ?
C11 C16 1.391(13) . ?
O1S2 C4S2 1.412(11) . ?
O1S2 C1S2 1.446(12) . ?
C16 C15 1.394(12) . ?
N1 C112 1.467(14) . ?
N1 C1N1 1.470(12) . ?
N1 C113 1.468(13) . ?
C214 C213 1.544(12) . ?
C214 H21A 0.9900 . ?
C214 H21B 0.9900 . ?
C313 N3 1.419(12) . ?
C313 C314 1.531(11) . ?
C313 H31A 0.9900 . ?
C313 H31B 0.9900 . ?
C12 C13 1.392(13) . ?
C12 H12 0.9500 . ?
C26 C25 1.390(12) . ?
C26 C21 1.404(11) . ?
C213 H21C 0.9900 . ?
C213 H21D 0.9900 . ?
C32 C31 1.388(14) . ?
C32 C33 1.395(14) . ?
C32 H32 0.9500 . ?
C211 C212 1.521(13) . ?
C211 H21E 0.9900 . ?
C211 H21F 0.9900 . ?
C21 C22 1.410(11) . ?
C212 H21G 0.9900 . ?
C212 H21H 0.9900 . ?
C31 C36 1.390(13) . ?
O1S4 C1S1 1.425(14) . ?
O1S4 C4S1 1.430(12) . ?
N3 C3N1 1.451(10) . ?
N3 C312 1.490(10) . ?
C114 C113 1.521(13) . ?
C114 H11A 0.9900 . ?
C114 H11B 0.9900 . ?
C25 C24 1.395(13) . ?
C25 H25 0.9500 . ?
C36 C35 1.423(12) . ?
C13 C14 1.381(13) . ?
C13 H13 0.9500 . ?
C22 C23 1.382(13) . ?
C22 H22 0.9500 . ?
C15 C14 1.376(13) . ?
C15 H15 0.9500 . ?
C314 H31C 0.9900 . ?
C314 H31D 0.9900 . ?
C112 C111 1.523(12) . ?
C112 H11C 0.9900 . ?
C112 H11D 0.9900 . ?
C33 C34 1.379(16) . ?
C33 H33 0.9500 . ?
C35 C34 1.382(15) . ?
C35 H35 0.9500 . ?
C4S2 C3S2 1.526(13) . ?
C4S2 H4S1 0.9900 . ?
C4S2 H4S2 0.9900 . ?
C14 H14 0.9500 . ?
C113 H11E 0.9900 . ?
C113 H11F 0.9900 . ?
C111 H11G 0.9900 . ?
C111 H11H 0.9900 . ?
C2S3 C1S3 1.467(14) . ?
C2S3 C3S3 1.502(13) . ?
C2S3 H2S1 0.9900 . ?
C2S3 H2S2 0.9900 . ?
C1N2 H1N4 0.9800 . ?
C1N2 H1N5 0.9800 . ?
C1N2 H1N6 0.9800 . ?
C311 C312 1.520(11) . ?
C311 H31E 0.9900 . ?
C311 H31F 0.9900 . ?
C3S2 C2S2 1.478(16) . ?
C3S2 H3S1 0.9900 . ?
C3S2 H3S2 0.9900 . ?
C4S3 C3S3 1.497(15) . ?
C4S3 H4S3 0.9900 . ?
C4S3 H4S4 0.9900 . ?
C4S1 C3S1 1.504(17) . ?
C4S1 H4S5 0.9900 . ?
C4S1 H4S6 0.9900 . ?
C312 H31G 0.9900 . ?
C312 H31H 0.9900 . ?
C34 H34 0.9500 . ?
C3N1 H3N1 0.9800 . ?
C3N1 H3N2 0.9800 . ?
C3N1 H3N3 0.9800 . ?
C23 C24 1.362(15) . ?
C23 H23 0.9500 . ?
C3S3 H3S3 0.9900 . ?
C3S3 H3S4 0.9900 . ?
C1S3 H1S1 0.9900 . ?
C1S3 H1S2 0.9900 . ?
C3S1 C2S1 1.515(17) . ?
C3S1 H3S5 0.9900 . ?
C3S1 H3S6 0.9900 . ?
C24 H24 0.9500 . ?
C1S2 C2S2 1.506(14) . ?
C1S2 H1S3 0.9900 . ?
C1S2 H1S4 0.9900 . ?
C1N1 H1N1 0.9800 . ?
C1N1 H1N2 0.9800 . ?
C1N1 H1N3 0.9800 . ?
C2S2 H2S3 0.9900 . ?
C2S2 H2S4 0.9900 . ?
C2S1 C1S1 1.475(17) . ?
C2S1 H2S5 0.9900 . ?
C2S1 H2S6 0.9900 . ?
C1S1 H1S5 0.9900 . ?
C1S1 H1S6 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N11 Fe1 P2 87.10(18) . . ?
N11 Fe1 P1 100.6(3) . . ?
P2 Fe1 P1 124.69(11) . . ?
N11 Fe1 P3 103.4(3) . . ?
P2 Fe1 P3 117.86(11) . . ?
P1 Fe1 P3 113.31(8) . . ?
N11 Fe1 Si1 170.1(2) . . ?
P2 Fe1 Si1 83.38(8) . . ?
P1 Fe1 Si1 82.85(10) . . ?
P3 Fe1 Si1 83.45(10) . . ?
C111 P1 C11 100.7(4) . . ?
C111 P1 C114 93.2(4) . . ?
C11 P1 C114 102.0(4) . . ?
C111 P1 Fe1 119.6(3) . . ?
C11 P1 Fe1 116.8(3) . . ?
C114 P1 Fe1 120.2(3) . . ?
C31 P3 C311 100.1(4) . . ?
C31 P3 C314 102.3(4) . . ?
C311 P3 C314 94.6(4) . . ?
C31 P3 Fe1 115.9(3) . . ?
C311 P3 Fe1 120.3(3) . . ?
C314 P3 Fe1 119.7(3) . . ?
C21 P2 C211 104.6(4) . . ?
C21 P2 C214 105.4(4) . . ?
C211 P2 C214 97.9(4) . . ?
C21 P2 Fe1 117.3(3) . . ?
C211 P2 Fe1 115.5(3) . . ?
C214 P2 Fe1 113.9(3) . . ?
C36 Si1 C16 103.3(4) . . ?
C36 Si1 C26 108.0(4) . . ?
C16 Si1 C26 108.9(4) . . ?
C36 Si1 Fe1 111.8(3) . . ?
C16 Si1 Fe1 112.7(3) . . ?
C26 Si1 Fe1 111.7(3) . . ?
O1S4 Na1 O1S3 149.0(3) . . ?
O1S4 Na1 O1S2 87.0(3) . . ?
O1S3 Na1 O1S2 86.7(3) . . ?
O1S4 Na1 N12 101.9(3) . . ?
O1S3 Na1 N12 108.2(3) . . ?
O1S2 Na1 N12 88.3(2) . . ?
O1S4 Na1 N2 93.3(3) . . ?
O1S3 Na1 N2 87.4(3) . . ?
O1S2 Na1 N2 168.8(3) . . ?
N12 Na1 N2 102.5(2) . . ?
O1S4 Na1 C1S1 25.1(3) . . ?
O1S3 Na1 C1S1 160.0(3) . . ?
O1S2 Na1 C1S1 75.0(3) . . ?
N12 Na1 C1S1 79.6(3) . . ?
N2 Na1 C1S1 109.3(3) . . ?
N12 N11 Fe1 171.2(6) . . ?
N11 N12 Na1 135.3(5) . . ?
C212 N2 C1N2 111.8(8) . . ?
C212 N2 C213 110.2(6) . . ?
C1N2 N2 C213 106.7(8) . . ?
C212 N2 Na1 111.9(6) . . ?
C1N2 N2 Na1 103.0(5) . . ?
C213 N2 Na1 113.0(6) . . ?
C1S3 O1S3 C4S3 107.4(8) . . ?
C1S3 O1S3 Na1 127.5(6) . . ?
C4S3 O1S3 Na1 116.9(6) . . ?
C12 C11 C16 120.9(8) . . ?
C12 C11 P1 125.0(7) . . ?
C16 C11 P1 114.0(7) . . ?
C4S2 O1S2 C1S2 108.4(7) . . ?
C4S2 O1S2 Na1 136.3(6) . . ?
C1S2 O1S2 Na1 114.6(5) . . ?
C11 C16 C15 118.6(8) . . ?
C11 C16 Si1 112.9(6) . . ?
C15 C16 Si1 128.1(8) . . ?
C112 N1 C1N1 108.0(9) . . ?
C112 N1 C113 113.4(7) . . ?
C1N1 N1 C113 109.0(8) . . ?
C213 C214 P2 120.4(7) . . ?
C213 C214 H21A 107.2 . . ?
P2 C214 H21A 107.2 . . ?
C213 C214 H21B 107.2 . . ?
P2 C214 H21B 107.2 . . ?
H21A C214 H21B 106.9 . . ?
N3 C313 C314 113.4(7) . . ?
N3 C313 H31A 108.9 . . ?
C314 C313 H31A 108.9 . . ?
N3 C313 H31B 108.9 . . ?
C314 C313 H31B 108.9 . . ?
H31A C313 H31B 107.7 . . ?
C11 C12 C13 119.6(9) . . ?
C11 C12 H12 120.2 . . ?
C13 C12 H12 120.2 . . ?
C25 C26 C21 117.8(8) . . ?
C25 C26 Si1 128.5(7) . . ?
C21 C26 Si1 113.8(6) . . ?
N2 C213 C214 110.7(8) . . ?
N2 C213 H21C 109.5 . . ?
C214 C213 H21C 109.5 . . ?
N2 C213 H21D 109.5 . . ?
C214 C213 H21D 109.5 . . ?
H21C C213 H21D 108.1 . . ?
C31 C32 C33 120.8(10) . . ?
C31 C32 H32 119.6 . . ?
C33 C32 H32 119.6 . . ?
C212 C211 P2 120.1(7) . . ?
C212 C211 H21E 107.3 . . ?
P2 C211 H21E 107.3 . . ?
C212 C211 H21F 107.3 . . ?
P2 C211 H21F 107.3 . . ?
H21E C211 H21F 106.9 . . ?
C26 C21 C22 121.2(8) . . ?
C26 C21 P2 113.6(6) . . ?
C22 C21 P2 125.2(7) . . ?
N2 C212 C211 114.1(7) . . ?
N2 C212 H21G 108.7 . . ?
C211 C212 H21G 108.7 . . ?
N2 C212 H21H 108.7 . . ?
C211 C212 H21H 108.7 . . ?
H21G C212 H21H 107.6 . . ?
C36 C31 C32 121.2(9) . . ?
C36 C31 P3 114.1(7) . . ?
C32 C31 P3 124.5(7) . . ?
C1S1 O1S4 C4S1 108.0(8) . . ?
C1S1 O1S4 Na1 111.2(6) . . ?
C4S1 O1S4 Na1 140.6(7) . . ?
C313 N3 C3N1 110.8(8) . . ?
C313 N3 C312 112.0(7) . . ?
C3N1 N3 C312 109.0(6) . . ?
C113 C114 P1 112.4(7) . . ?
C113 C114 H11A 109.1 . . ?
P1 C114 H11A 109.1 . . ?
C113 C114 H11B 109.1 . . ?
P1 C114 H11B 109.1 . . ?
H11A C114 H11B 107.9 . . ?
C26 C25 C24 121.0(9) . . ?
C26 C25 H25 119.5 . . ?
C24 C25 H25 119.5 . . ?
C31 C36 C35 116.6(9) . . ?
C31 C36 Si1 114.0(6) . . ?
C35 C36 Si1 129.4(8) . . ?
C14 C13 C12 119.7(8) . . ?
C14 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
C23 C22 C21 118.5(9) . . ?
C23 C22 H22 120.7 . . ?
C21 C22 H22 120.7 . . ?
C14 C15 C16 120.6(9) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 H15 119.7 . . ?
C313 C314 P3 109.6(5) . . ?
C313 C314 H31C 109.8 . . ?
P3 C314 H31C 109.8 . . ?
C313 C314 H31D 109.8 . . ?
P3 C314 H31D 109.8 . . ?
H31C C314 H31D 108.2 . . ?
N1 C112 C111 111.9(8) . . ?
N1 C112 H11C 109.2 . . ?
C111 C112 H11C 109.2 . . ?
N1 C112 H11D 109.2 . . ?
C111 C112 H11D 109.2 . . ?
H11C C112 H11D 107.9 . . ?
C34 C33 C32 119.3(10) . . ?
C34 C33 H33 120.3 . . ?
C32 C33 H33 120.3 . . ?
C34 C35 C36 122.2(10) . . ?
C34 C35 H35 118.9 . . ?
C36 C35 H35 118.9 . . ?
O1S2 C4S2 C3S2 105.6(7) . . ?
O1S2 C4S2 H4S1 110.6 . . ?
C3S2 C4S2 H4S1 110.6 . . ?
O1S2 C4S2 H4S2 110.6 . . ?
C3S2 C4S2 H4S2 110.6 . . ?
H4S1 C4S2 H4S2 108.8 . . ?
C13 C14 C15 120.4(8) . . ?
C13 C14 H14 119.8 . . ?
C15 C14 H14 119.8 . . ?
N1 C113 C114 112.4(7) . . ?
N1 C113 H11E 109.1 . . ?
C114 C113 H11E 109.1 . . ?
N1 C113 H11F 109.1 . . ?
C114 C113 H11F 109.1 . . ?
H11E C113 H11F 107.9 . . ?
C112 C111 P1 109.0(6) . . ?
C112 C111 H11G 109.9 . . ?
P1 C111 H11G 109.9 . . ?
C112 C111 H11H 109.9 . . ?
P1 C111 H11H 109.9 . . ?
H11G C111 H11H 108.3 . . ?
C1S3 C2S3 C3S3 107.1(9) . . ?
C1S3 C2S3 H2S1 110.3 . . ?
C3S3 C2S3 H2S1 110.3 . . ?
C1S3 C2S3 H2S2 110.3 . . ?
C3S3 C2S3 H2S2 110.3 . . ?
H2S1 C2S3 H2S2 108.6 . . ?
N2 C1N2 H1N4 109.5 . . ?
N2 C1N2 H1N5 109.5 . . ?
H1N4 C1N2 H1N5 109.5 . . ?
N2 C1N2 H1N6 109.5 . . ?
H1N4 C1N2 H1N6 109.5 . . ?
H1N5 C1N2 H1N6 109.5 . . ?
C312 C311 P3 110.5(6) . . ?
C312 C311 H31E 109.6 . . ?
P3 C311 H31E 109.6 . . ?
C312 C311 H31F 109.6 . . ?
P3 C311 H31F 109.6 . . ?
H31E C311 H31F 108.1 . . ?
C2S2 C3S2 C4S2 101.5(9) . . ?
C2S2 C3S2 H3S1 111.5 . . ?
C4S2 C3S2 H3S1 111.5 . . ?
C2S2 C3S2 H3S2 111.5 . . ?
C4S2 C3S2 H3S2 111.5 . . ?
H3S1 C3S2 H3S2 109.3 . . ?
O1S3 C4S3 C3S3 106.0(8) . . ?
O1S3 C4S3 H4S3 110.5 . . ?
C3S3 C4S3 H4S3 110.5 . . ?
O1S3 C4S3 H4S4 110.5 . . ?
C3S3 C4S3 H4S4 110.5 . . ?
H4S3 C4S3 H4S4 108.7 . . ?
O1S4 C4S1 C3S1 106.2(9) . . ?
O1S4 C4S1 H4S5 110.5 . . ?
C3S1 C4S1 H4S5 110.5 . . ?
O1S4 C4S1 H4S6 110.5 . . ?
C3S1 C4S1 H4S6 110.5 . . ?
H4S5 C4S1 H4S6 108.7 . . ?
N3 C312 C311 110.6(6) . . ?
N3 C312 H31G 109.5 . . ?
C311 C312 H31G 109.5 . . ?
N3 C312 H31H 109.5 . . ?
C311 C312 H31H 109.5 . . ?
H31G C312 H31H 108.1 . . ?
C35 C34 C33 119.7(9) . . ?
C35 C34 H34 120.1 . . ?
C33 C34 H34 120.1 . . ?
N3 C3N1 H3N1 109.5 . . ?
N3 C3N1 H3N2 109.5 . . ?
H3N1 C3N1 H3N2 109.5 . . ?
N3 C3N1 H3N3 109.5 . . ?
H3N1 C3N1 H3N3 109.5 . . ?
H3N2 C3N1 H3N3 109.5 . . ?
C24 C23 C22 121.2(9) . . ?
C24 C23 H23 119.4 . . ?
C22 C23 H23 119.4 . . ?
C4S3 C3S3 C2S3 100.9(8) . . ?
C4S3 C3S3 H3S3 111.6 . . ?
C2S3 C3S3 H3S3 111.6 . . ?
C4S3 C3S3 H3S4 111.6 . . ?
C2S3 C3S3 H3S4 111.6 . . ?
H3S3 C3S3 H3S4 109.4 . . ?
O1S3 C1S3 C2S3 108.4(8) . . ?
O1S3 C1S3 H1S1 110.0 . . ?
C2S3 C1S3 H1S1 110.0 . . ?
O1S3 C1S3 H1S2 110.0 . . ?
C2S3 C1S3 H1S2 110.0 . . ?
H1S1 C1S3 H1S2 108.4 . . ?
C4S1 C3S1 C2S1 104.8(9) . . ?
C4S1 C3S1 H3S5 110.8 . . ?
C2S1 C3S1 H3S5 110.8 . . ?
C4S1 C3S1 H3S6 110.8 . . ?
C2S1 C3S1 H3S6 110.8 . . ?
H3S5 C3S1 H3S6 108.9 . . ?
C23 C24 C25 120.3(9) . . ?
C23 C24 H24 119.9 . . ?
C25 C24 H24 119.9 . . ?
O1S2 C1S2 C2S2 106.6(8) . . ?
O1S2 C1S2 H1S3 110.4 . . ?
C2S2 C1S2 H1S3 110.4 . . ?
O1S2 C1S2 H1S4 110.4 . . ?
C2S2 C1S2 H1S4 110.4 . . ?
H1S3 C1S2 H1S4 108.6 . . ?
N1 C1N1 H1N1 109.5 . . ?
N1 C1N1 H1N2 109.5 . . ?
H1N1 C1N1 H1N2 109.5 . . ?
N1 C1N1 H1N3 109.5 . . ?
H1N1 C1N1 H1N3 109.5 . . ?
H1N2 C1N1 H1N3 109.5 . . ?
C3S2 C2S2 C1S2 102.8(9) . . ?
C3S2 C2S2 H2S3 111.2 . . ?
C1S2 C2S2 H2S3 111.2 . . ?
C3S2 C2S2 H2S4 111.2 . . ?
C1S2 C2S2 H2S4 111.2 . . ?
H2S3 C2S2 H2S4 109.1 . . ?
C1S1 C2S1 C3S1 102.2(11) . . ?
C1S1 C2S1 H2S5 111.3 . . ?
C3S1 C2S1 H2S5 111.3 . . ?
C1S1 C2S1 H2S6 111.3 . . ?
C3S1 C2S1 H2S6 111.3 . . ?
H2S5 C2S1 H2S6 109.2 . . ?
O1S4 C1S1 C2S1 104.8(10) . . ?
O1S4 C1S1 Na1 43.7(4) . . ?
C2S1 C1S1 Na1 139.2(9) . . ?
O1S4 C1S1 H1S5 110.8 . . ?
C2S1 C1S1 H1S5 110.8 . . ?
Na1 C1S1 H1S5 105.8 . . ?
O1S4 C1S1 H1S6 110.8 . . ?
C2S1 C1S1 H1S6 110.8 . . ?
Na1 C1S1 H1S6 72.2 . . ?
H1S5 C1S1 H1S6 108.9 . . ?

_refine_diff_density_max         1.785
_refine_diff_density_min         -0.635
_refine_diff_density_rms         0.126

_shelxl_version_number           2013-3


_chemical_properties_physical    ', Air-sensitive,Moisture-sensitive'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_p15558_2
_database_code_depnum_ccdc_archive 'CCDC 1511370'
_audit_update_record             
;
2016-10-24 deposited with the CCDC.
2016-12-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        '[SiP(iPr)2P(NMe)]Fe(N2)(H)'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C70 H106 Fe2 N6 P6 Si2'
_chemical_formula_weight         1385.30

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.4778(10)
_cell_length_b                   17.2329(17)
_cell_length_c                   20.001(2)
_cell_angle_alpha                92.885(4)
_cell_angle_beta                 96.497(3)
_cell_angle_gamma                98.431(3)
_cell_volume                     3541.2(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9741
_cell_measurement_theta_min      2.54
_cell_measurement_theta_max      33.06

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.299
_exptl_crystal_F_000             1476
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.624
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  .7112
_exptl_absorpt_correction_T_max  .7461
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker Photon 100 CMOS'
_diffrn_measurement_method       'φ andω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            301134
_diffrn_reflns_av_unetI/netI     0.0222
_diffrn_reflns_av_R_equivalents  0.0487
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.448
_diffrn_reflns_theta_max         30.585
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             21650
_reflns_number_gt                18453
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0355P)²+3.3886P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         21650
_refine_ls_number_parameters     809
_refine_ls_number_restraints     831
_refine_ls_R_factor_all          0.0458
_refine_ls_R_factor_gt           0.0358
_refine_ls_wR_factor_ref         0.0883
_refine_ls_wR_factor_gt          0.0832
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.002
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
H2FE H 0.203(2) 0.8319(14) 0.2934(12) 0.040(6) Uiso 1 1 d . . . . .
H1FE H 0.248(2) 0.6834(15) 0.8723(13) 0.048(7) Uiso 1 1 d . . . . .
Fe1 Fe 0.18665(2) 0.75432(2) 0.32205(2) 0.01335(4) Uani 1 1 d . U . . .
Fe2 Fe 0.35204(2) 0.74848(2) 0.85937(2) 0.01205(4) Uani 1 1 d . U . . .
P3 P 0.12083(3) 0.64629(2) 0.37419(2) 0.01185(7) Uani 1 1 d . U . . .
P4 P 0.43559(4) 0.64114(2) 0.88649(2) 0.01407(7) Uani 1 1 d . U . . .
P1 P 0.26228(3) 0.84806(2) 0.40432(2) 0.01351(7) Uani 1 1 d . U . . .
P6 P 0.50862(4) 0.82402(2) 0.81543(2) 0.01440(7) Uani 1 1 d . U . . .
Si2 Si 0.31015(4) 0.68480(2) 0.75639(2) 0.01249(7) Uani 1 1 d . U . . .
P5 P 0.16710(4) 0.79334(2) 0.82884(2) 0.01639(7) Uani 1 1 d . U . . .
Si1 Si -0.00573(4) 0.78845(2) 0.34194(2) 0.01289(7) Uani 1 1 d . U . . .
P2 P 0.09045(7) 0.73814(5) 0.21443(2) 0.01541(18) Uani 0.916(4) 1 d . U P A 1
P7 P 0.1339(8) 0.7749(7) 0.2250(3) 0.025(2) Uani 0.084(4) 1 d . U P A 2
C222 C 0.1637(2) 0.59451(13) 0.17206(10) 0.0396(5) Uani 1 1 d . U . . .
H22D H 0.1363 0.5374 0.1670 0.059 Uiso 1 1 calc R U . . .
H22E H 0.2213 0.6084 0.2144 0.059 Uiso 1 1 calc R U . . .
H22F H 0.2101 0.6113 0.1341 0.059 Uiso 1 1 calc R U . . .
C213 C 0.3204(2) 0.78428(16) 0.15434(11) 0.0441(5) Uani 1 1 d . U . . .
H21A H 0.3584 0.8102 0.1171 0.066 Uiso 1 1 calc R U . . .
H21B H 0.3273 0.7282 0.1506 0.066 Uiso 1 1 calc R U . . .
H21C H 0.3672 0.8081 0.1974 0.066 Uiso 1 1 calc R U . . .
C212 C 0.1669(2) 0.88192(13) 0.15748(12) 0.0433(5) Uani 1 1 d . U . . .
H21D H 0.2075 0.9043 0.2022 0.065 Uiso 1 1 calc R U . A 2
H21E H 0.0752 0.8889 0.1517 0.065 Uiso 1 1 calc R U . A 2
H21F H 0.2117 0.9088 0.1227 0.065 Uiso 1 1 calc R U . A 2
C223 C -0.0353(2) 0.62386(13) 0.10318(10) 0.0412(5) Uani 1 1 d . U . . .
H22A H 0.0107 0.6558 0.0716 0.062 Uiso 1 1 calc R U . . .
H22B H -0.1204 0.6401 0.1061 0.062 Uiso 1 1 calc R U . . .
H22C H -0.0472 0.5683 0.0872 0.062 Uiso 1 1 calc R U . . .
C211 C 0.17668(18) 0.79432(13) 0.15109(9) 0.0329(4) Uani 1 1 d . U . . .
H211 H 0.1333 0.7732 0.1053 0.039 Uiso 1 1 calc R U . A 1
C221 C 0.0447(2) 0.63546(11) 0.17310(9) 0.0299(4) Uani 1 1 d . U . . .
H221 H -0.0107 0.6057 0.2037 0.036 Uiso 1 1 calc R U . A 1
C65 C 0.43302(15) 0.70383(9) 0.63119(7) 0.0182(3) Uani 1 1 d . U . . .
H65 H 0.3755 0.6585 0.6118 0.022 Uiso 1 1 calc R U . . .
C613 C 0.56613(17) 0.96333(9) 0.89684(9) 0.0236(3) Uani 1 1 d . U . . .
H61A H 0.5670 1.0209 0.9005 0.028 Uiso 1 1 calc R U . . .
H61B H 0.5003 0.9392 0.9245 0.028 Uiso 1 1 calc R U . . .
C43 C 0.31747(17) 0.41819(9) 0.79324(9) 0.0249(3) Uani 1 1 d . U . . .
H43 H 0.3154 0.3648 0.8035 0.030 Uiso 1 1 calc R U . . .
C14 C 0.09612(16) 1.05105(9) 0.42943(8) 0.0206(3) Uani 1 1 d . U . . .
H14 H 0.1210 1.1046 0.4452 0.025 Uiso 1 1 calc R U . . .
C15 C 0.18914(15) 1.00110(8) 0.42870(8) 0.0189(3) Uani 1 1 d . U . . .
H15 H 0.2776 1.0206 0.4444 0.023 Uiso 1 1 calc R U . . .
N5 N 0.39550(15) 0.83157(9) 0.99230(7) 0.0251(3) Uani 1 1 d . U . . .
C312 C 0.33910(14) 0.58597(9) 0.43330(8) 0.0199(3) Uani 1 1 d . U . . .
H31A H 0.3906 0.6220 0.4059 0.024 Uiso 1 1 calc R U . . .
H31B H 0.3950 0.5797 0.4754 0.024 Uiso 1 1 calc R U . . .
C35 C -0.21244(14) 0.72089(9) 0.42041(8) 0.0180(3) Uani 1 1 d . U . . .
H35 H -0.2515 0.7669 0.4145 0.022 Uiso 1 1 calc R U . . .
C55 C 0.07952(15) 0.65583(9) 0.65367(8) 0.0205(3) Uani 1 1 d . U . . .
H55 H 0.1237 0.6225 0.6283 0.025 Uiso 1 1 calc R U . . .
C56 C 0.14211(14) 0.69374(8) 0.71474(7) 0.0160(3) Uani 1 1 d . U . . .
C54 C -0.04611(17) 0.66616(10) 0.62952(9) 0.0258(3) Uani 1 1 d . U . . .
H54 H -0.0874 0.6400 0.5880 0.031 Uiso 1 1 calc R U . . .
C1N6 C 0.7244(2) 0.97882(12) 0.99424(11) 0.0419(5) Uani 1 1 d . U . . .
H1N1 H 0.7167 1.0348 0.9965 0.063 Uiso 1 1 calc R U . . .
H1N2 H 0.8134 0.9723 1.0112 0.063 Uiso 1 1 calc R U . . .
H1N3 H 0.6636 0.9510 1.0219 0.063 Uiso 1 1 calc R U . . .
C66 C 0.42700(14) 0.73053(8) 0.69815(7) 0.0150(3) Uani 1 1 d . U . . .
C13 C -0.03291(15) 1.02220(9) 0.40700(8) 0.0200(3) Uani 1 1 d . U . . .
H13 H -0.0966 1.0561 0.4076 0.024 Uiso 1 1 calc R U . . .
C63 C 0.60560(16) 0.80964(10) 0.62043(8) 0.0232(3) Uani 1 1 d . U . . .
H63 H 0.6656 0.8364 0.5940 0.028 Uiso 1 1 calc R U . . .
C314 C 0.10112(14) 0.54586(8) 0.33363(7) 0.0160(3) Uani 1 1 d . U . . .
H31C H 0.0470 0.5094 0.3596 0.019 Uiso 1 1 calc R U . . .
H31D H 0.0548 0.5451 0.2876 0.019 Uiso 1 1 calc R U . . .
C113 C 0.34961(15) 0.90071(9) 0.54483(8) 0.0214(3) Uani 1 1 d . U . . .
H11A H 0.3001 0.9446 0.5400 0.032 Uiso 1 1 calc R U . . .
H11B H 0.4378 0.9170 0.5336 0.032 Uiso 1 1 calc R U . . .
H11C H 0.3539 0.8854 0.5915 0.032 Uiso 1 1 calc R U . . .
C42 C 0.35620(16) 0.47798(9) 0.84385(8) 0.0214(3) Uani 1 1 d . U . . .
H42 H 0.3808 0.4654 0.8887 0.026 Uiso 1 1 calc R U . . .
C23 C -0.25494(18) 0.80670(12) 0.13545(10) 0.0328(4) Uani 1 1 d . U . . .
H23 H -0.2992 0.8140 0.0926 0.039 Uiso 1 1 calc R U . . .
C61 C 0.51304(14) 0.79788(8) 0.72548(7) 0.0160(3) Uani 1 1 d . U . . .
C24 C -0.31220(17) 0.81925(13) 0.19342(10) 0.0335(4) Uani 1 1 d . U . . .
H24 H -0.3968 0.8335 0.1903 0.040 Uiso 1 1 calc R U . . .
C123 C 0.43347(17) 0.93962(10) 0.32883(9) 0.0271(3) Uani 1 1 d . U . . .
H12A H 0.5138 0.9772 0.3304 0.041 Uiso 1 1 calc R U . . .
H12B H 0.3586 0.9662 0.3162 0.041 Uiso 1 1 calc R U . . .
H12C H 0.4342 0.8962 0.2954 0.041 Uiso 1 1 calc R U . . .
C33 C -0.21722(15) 0.59246(9) 0.46342(8) 0.0192(3) Uani 1 1 d . U . . .
H33 H -0.2594 0.5507 0.4860 0.023 Uiso 1 1 calc R U . . .
C44 C 0.28175(17) 0.43680(9) 0.72758(9) 0.0254(3) Uani 1 1 d . U . . .
H44 H 0.2584 0.3962 0.6925 0.030 Uiso 1 1 calc R U . . .
C413 C 0.65886(17) 0.56010(10) 0.91580(9) 0.0258(3) Uani 1 1 d . U . . .
H41A H 0.6068 0.5109 0.8955 0.039 Uiso 1 1 calc R U . . .
H41B H 0.6503 0.5649 0.9641 0.039 Uiso 1 1 calc R U . . .
H41C H 0.7503 0.5599 0.9097 0.039 Uiso 1 1 calc R U . . .
C25 C -0.24547(16) 0.81097(11) 0.25619(9) 0.0262(3) Uani 1 1 d . U . . .
H25 H -0.2852 0.8196 0.2958 0.031 Uiso 1 1 calc R U . . .
C53 C -0.11095(17) 0.71479(11) 0.66618(10) 0.0301(4) Uani 1 1 d . U . . .
H53 H -0.1972 0.7214 0.6500 0.036 Uiso 1 1 calc R U . . .
C64 C 0.52194(16) 0.74273(10) 0.59294(8) 0.0221(3) Uani 1 1 d . U . . .
H64 H 0.5255 0.7235 0.5479 0.026 Uiso 1 1 calc R U . . .
C11 C 0.02204(13) 0.89284(8) 0.38152(7) 0.0141(2) Uani 1 1 d . U . . .
N6 N 0.69399(15) 0.94645(8) 0.92424(8) 0.0264(3) Uani 1 1 d . U . . .
C421 C 0.41328(16) 0.60715(9) 0.97177(8) 0.0204(3) Uani 1 1 d . U . . .
H421 H 0.4381 0.5533 0.9730 0.024 Uiso 1 1 calc R U . . .
C614 C 0.52594(15) 0.93282(9) 0.82329(8) 0.0200(3) Uani 1 1 d . U . . .
H61C H 0.5923 0.9554 0.7953 0.024 Uiso 1 1 calc R U . . .
H61D H 0.4423 0.9496 0.8067 0.024 Uiso 1 1 calc R U . . .
C313 C 0.23138(15) 0.51680(9) 0.32930(8) 0.0192(3) Uani 1 1 d . U . . .
H31E H 0.2158 0.4650 0.3036 0.023 Uiso 1 1 calc R U . . .
H31F H 0.2864 0.5540 0.3044 0.023 Uiso 1 1 calc R U . . .
C36 C -0.09398(13) 0.71565(8) 0.39536(7) 0.0135(2) Uani 1 1 d . U . . .
C46 C 0.31728(14) 0.57622(8) 0.76354(7) 0.0150(3) Uani 1 1 d . U . . .
C21 C -0.06581(15) 0.77394(9) 0.20300(8) 0.0194(3) Uani 1 1 d . U . . .
C121 C 0.42378(14) 0.90753(9) 0.39810(8) 0.0193(3) Uani 1 1 d . U . . .
H121 H 0.4336 0.9540 0.4314 0.023 Uiso 1 1 calc R U . . .
C31 C -0.03734(13) 0.64766(8) 0.40588(7) 0.0128(2) Uani 1 1 d . U . . .
N3 N 0.30069(13) 0.50949(8) 0.39594(7) 0.0206(3) Uani 1 1 d . U . . .
N1 N 0.34497(16) 0.72643(8) 0.30497(7) 0.0236(3) Uani 1 1 d . U . . .
C122 C 0.53639(15) 0.86236(10) 0.41813(10) 0.0255(3) Uani 1 1 d . U . . .
H12D H 0.5320 0.8171 0.3858 0.038 Uiso 1 1 calc R U . . .
H12E H 0.5299 0.8439 0.4634 0.038 Uiso 1 1 calc R U . . .
H12F H 0.6192 0.8971 0.4181 0.038 Uiso 1 1 calc R U . . .
C12 C -0.06941(14) 0.94403(9) 0.38361(8) 0.0175(3) Uani 1 1 d . U . . .
H12 H -0.1583 0.9249 0.3687 0.021 Uiso 1 1 calc R U . . .
C34 C -0.27351(15) 0.65980(9) 0.45372(8) 0.0203(3) Uani 1 1 d . U . . .
H34 H -0.3541 0.6641 0.4699 0.024 Uiso 1 1 calc R U . . .
C423 C 0.5019(2) 0.65891(11) 1.02794(9) 0.0302(4) Uani 1 1 d . U . . .
H42A H 0.4779 0.7118 1.0296 0.045 Uiso 1 1 calc R U . . .
H42B H 0.5925 0.6621 1.0189 0.045 Uiso 1 1 calc R U . . .
H42C H 0.4922 0.6360 1.0713 0.045 Uiso 1 1 calc R U . . .
C16 C 0.15275(14) 0.92215(8) 0.40486(7) 0.0146(2) Uani 1 1 d . U . . .
C45 C 0.28026(16) 0.51490(9) 0.71330(8) 0.0207(3) Uani 1 1 d . U . . .
H45 H 0.2535 0.5269 0.6685 0.025 Uiso 1 1 calc R U . . .
C1N3 C 0.4151(2) 0.47225(13) 0.38801(10) 0.0353(4) Uani 1 1 d . U . . .
H1N4 H 0.3883 0.4209 0.3631 0.053 Uiso 1 1 calc R U . . .
H1N5 H 0.4596 0.4651 0.4326 0.053 Uiso 1 1 calc R U . . .
H1N6 H 0.4743 0.5057 0.3631 0.053 Uiso 1 1 calc R U . . .
C51 C 0.07674(15) 0.74385(9) 0.75076(8) 0.0189(3) Uani 1 1 d . U . . .
C511 C 0.17475(17) 0.90014(10) 0.81267(10) 0.0274(3) Uani 1 1 d . U . . .
H511 H 0.2478 0.9292 0.8451 0.033 Uiso 1 1 calc R U . . .
C41 C 0.35906(14) 0.55672(8) 0.82902(7) 0.0160(3) Uani 1 1 d . U . . .
C112 C 0.15151(14) 0.79952(9) 0.52103(7) 0.0167(3) Uani 1 1 d . U . . .
H11D H 0.1658 0.7875 0.5684 0.025 Uiso 1 1 calc R U . . .
H11E H 0.1110 0.7517 0.4935 0.025 Uiso 1 1 calc R U . . .
H11F H 0.0942 0.8396 0.5165 0.025 Uiso 1 1 calc R U . . .
C311 C 0.22143(14) 0.62202(9) 0.45069(7) 0.0163(3) Uani 1 1 d . U . . .
H31G H 0.2515 0.6705 0.4804 0.020 Uiso 1 1 calc R U . . .
H31H H 0.1673 0.5846 0.4758 0.020 Uiso 1 1 calc R U . . .
N4 N 0.37915(12) 0.79973(8) 0.94301(7) 0.0186(2) Uani 1 1 d . U . . .
C32 C -0.09880(14) 0.58650(8) 0.43989(7) 0.0158(3) Uani 1 1 d . U . . .
H32 H -0.0595 0.5408 0.4469 0.019 Uiso 1 1 calc R U . . .
C62 C 0.60173(15) 0.83740(9) 0.68638(8) 0.0205(3) Uani 1 1 d . U . . .
H62 H 0.6591 0.8831 0.7051 0.025 Uiso 1 1 calc R U . . .
C26 C -0.11992(14) 0.79005(9) 0.26192(8) 0.0174(3) Uani 1 1 d . U . . .
C513 C 0.0550(2) 0.93998(13) 0.82152(15) 0.0490(6) Uani 1 1 d . U . . .
H51A H 0.0760 0.9964 0.8158 0.073 Uiso 1 1 calc R U . . .
H51B H 0.0301 0.9323 0.8668 0.073 Uiso 1 1 calc R U . . .
H51C H -0.0172 0.9167 0.7877 0.073 Uiso 1 1 calc R U . . .
C22 C -0.13321(17) 0.78354(11) 0.13980(9) 0.0270(3) Uani 1 1 d . U . . .
H22 H -0.0951 0.7741 0.0999 0.032 Uiso 1 1 calc R U . . .
C52 C -0.05050(16) 0.75383(11) 0.72633(9) 0.0277(4) Uani 1 1 d . U . . .
H52 H -0.0952 0.7874 0.7511 0.033 Uiso 1 1 calc R U . . .
C412 C 0.63764(15) 0.62518(10) 0.80760(8) 0.0216(3) Uani 1 1 d . U . . .
H41D H 0.7317 0.6322 0.8059 0.032 Uiso 1 1 calc R U . . .
H41E H 0.6006 0.6667 0.7839 0.032 Uiso 1 1 calc R U . . .
H41F H 0.5978 0.5737 0.7859 0.032 Uiso 1 1 calc R U . . .
N2 N 0.43320(15) 0.71029(9) 0.29648(9) 0.0326(4) Uani 1 1 d . U . . .
C611 C 0.68132(14) 0.82648(9) 0.84906(8) 0.0189(3) Uani 1 1 d . U . . .
H61E H 0.7026 0.7724 0.8481 0.023 Uiso 1 1 calc R U . . .
H61F H 0.7377 0.8577 0.8204 0.023 Uiso 1 1 calc R U . . .
C422 C 0.27098(18) 0.59951(11) 0.98443(9) 0.0283(4) Uani 1 1 d . U . . .
H42D H 0.2597 0.5728 1.0259 0.042 Uiso 1 1 calc R U . . .
H42E H 0.2160 0.5689 0.9464 0.042 Uiso 1 1 calc R U . . .
H42F H 0.2460 0.6520 0.9891 0.042 Uiso 1 1 calc R U . . .
C111 C 0.28217(14) 0.83051(8) 0.49693(7) 0.0155(3) Uani 1 1 d . U . . .
H111 H 0.3373 0.7880 0.5025 0.019 Uiso 1 1 calc R U . . .
C612 C 0.70663(16) 0.86287(9) 0.92103(8) 0.0223(3) Uani 1 1 d . U . . .
H61G H 0.6442 0.8345 0.9484 0.027 Uiso 1 1 calc R U . . .
H61H H 0.7954 0.8567 0.9406 0.027 Uiso 1 1 calc R U . . .
C411 C 0.61060(14) 0.62980(9) 0.88159(8) 0.0182(3) Uani 1 1 d . U . . .
H411 H 0.6652 0.6787 0.9040 0.022 Uiso 1 1 calc R U . . .
C512 C 0.21395(19) 0.91204(12) 0.74182(10) 0.0347(4) Uani 1 1 d . U . . .
H51D H 0.1389 0.8936 0.7080 0.052 Uiso 1 1 calc R U . . .
H51E H 0.2844 0.8821 0.7346 0.052 Uiso 1 1 calc R U . . .
H51F H 0.2436 0.9680 0.7376 0.052 Uiso 1 1 calc R U . . .
C521 C 0.03748(16) 0.77637(11) 0.88595(9) 0.0259(3) Uani 1 1 d . U . . .
H521 H -0.0374 0.8010 0.8660 0.031 Uiso 1 1 calc R U . . .
C522 C -0.01264(18) 0.68919(13) 0.88958(11) 0.0378(5) Uani 1 1 d . U . . .
H52A H 0.0572 0.6632 0.9108 0.057 Uiso 1 1 calc R U . . .
H52B H -0.0416 0.6651 0.8439 0.057 Uiso 1 1 calc R U . . .
H52C H -0.0858 0.6832 0.9164 0.057 Uiso 1 1 calc R U . . .
C523 C 0.0782(2) 0.81473(16) 0.95699(10) 0.0436(5) Uani 1 1 d . U . . .
H52D H 0.0027 0.8102 0.9821 0.065 Uiso 1 1 calc R U . . .
H52E H 0.1126 0.8704 0.9544 0.065 Uiso 1 1 calc R U . . .
H52F H 0.1455 0.7883 0.9801 0.065 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N1 1.8560(16) . ?
Fe1 P7 2.021(6) . ?
Fe1 P1 2.2376(5) . ?
Fe1 P3 2.2386(4) . ?
Fe1 Si1 2.2523(5) . ?
Fe1 P2 2.2568(6) . ?
Fe1 H2FE 1.47(2) . ?
Fe2 N4 1.8247(14) . ?
Fe2 P5 2.2237(5) . ?
Fe2 P4 2.2249(4) . ?
Fe2 P6 2.2301(4) . ?
Fe2 Si2 2.2506(5) . ?
Fe2 H1FE 1.50(3) . ?
P3 C31 1.8429(14) . ?
P3 C314 1.8471(14) . ?
P3 C311 1.8588(15) . ?
P4 C41 1.8336(15) . ?
P4 C421 1.8594(15) . ?
P4 C411 1.8852(16) . ?
P1 C16 1.8381(14) . ?
P1 C121 1.8658(15) . ?
P1 C111 1.8852(15) . ?
P6 C61 1.8400(15) . ?
P6 C611 1.8514(15) . ?
P6 C614 1.8540(15) . ?
Si2 C56 1.8916(15) . ?
Si2 C46 1.8955(15) . ?
Si2 C66 1.8998(15) . ?
P5 C51 1.8322(16) . ?
P5 C521 1.8717(17) . ?
P5 C511 1.8764(17) . ?
Si1 C26 1.8907(16) . ?
Si1 C36 1.8945(14) . ?
Si1 C11 1.8970(14) . ?
P2 C21 1.8273(17) . ?
P2 C211 1.8667(19) . ?
P2 C221 1.886(2) . ?
P7 C211 1.628(6) . ?
P7 C21 2.087(8) . ?
P7 C212 2.347(9) . ?
P7 H2FE 1.67(3) . ?
C222 C221 1.521(3) . ?
C222 H22D 0.9800 . ?
C222 H22E 0.9800 . ?
C222 H22F 0.9800 . ?
C213 C211 1.535(3) . ?
C213 H21A 0.9800 . ?
C213 H21B 0.9800 . ?
C213 H21C 0.9800 . ?
C212 C211 1.528(3) . ?
C212 H21D 0.9800 . ?
C212 H21E 0.9800 . ?
C212 H21F 0.9800 . ?
C223 C221 1.535(3) . ?
C223 H22A 0.9800 . ?
C223 H22B 0.9800 . ?
C223 H22C 0.9800 . ?
C211 H211 1.0000 . ?
C221 H221 1.0000 . ?
C65 C64 1.390(2) . ?
C65 C66 1.405(2) . ?
C65 H65 0.9500 . ?
C613 N6 1.464(2) . ?
C613 C614 1.528(2) . ?
C613 H61A 0.9900 . ?
C613 H61B 0.9900 . ?
C43 C42 1.389(2) . ?
C43 C44 1.391(2) . ?
C43 H43 0.9500 . ?
C14 C13 1.385(2) . ?
C14 C15 1.393(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.402(2) . ?
C15 H15 0.9500 . ?
N5 N4 1.087(2) . ?
C312 N3 1.461(2) . ?
C312 C311 1.525(2) . ?
C312 H31A 0.9900 . ?
C312 H31B 0.9900 . ?
C35 C34 1.390(2) . ?
C35 C36 1.4031(19) . ?
C35 H35 0.9500 . ?
C55 C54 1.390(2) . ?
C55 C56 1.401(2) . ?
C55 H55 0.9500 . ?
C56 C51 1.399(2) . ?
C54 C53 1.385(3) . ?
C54 H54 0.9500 . ?
C1N6 N6 1.463(2) . ?
C1N6 H1N1 0.9800 . ?
C1N6 H1N2 0.9800 . ?
C1N6 H1N3 0.9800 . ?
C66 C61 1.406(2) . ?
C13 C12 1.387(2) . ?
C13 H13 0.9500 . ?
C63 C62 1.387(2) . ?
C63 C64 1.390(2) . ?
C63 H63 0.9500 . ?
C314 C313 1.531(2) . ?
C314 H31C 0.9900 . ?
C314 H31D 0.9900 . ?
C113 C111 1.536(2) . ?
C113 H11A 0.9800 . ?
C113 H11B 0.9800 . ?
C113 H11C 0.9800 . ?
C42 C41 1.400(2) . ?
C42 H42 0.9500 . ?
C23 C24 1.386(3) . ?
C23 C22 1.386(3) . ?
C23 H23 0.9500 . ?
C61 C62 1.404(2) . ?
C24 C25 1.391(3) . ?
C24 H24 0.9500 . ?
C123 C121 1.526(2) . ?
C123 H12A 0.9800 . ?
C123 H12B 0.9800 . ?
C123 H12C 0.9800 . ?
C33 C34 1.389(2) . ?
C33 C32 1.391(2) . ?
C33 H33 0.9500 . ?
C44 C45 1.392(2) . ?
C44 H44 0.9500 . ?
C413 C411 1.533(2) . ?
C413 H41A 0.9800 . ?
C413 H41B 0.9800 . ?
C413 H41C 0.9800 . ?
C25 C26 1.408(2) . ?
C25 H25 0.9500 . ?
C53 C52 1.387(2) . ?
C53 H53 0.9500 . ?
C64 H64 0.9500 . ?
C11 C12 1.3968(19) . ?
C11 C16 1.406(2) . ?
N6 C612 1.465(2) . ?
C421 C422 1.528(2) . ?
C421 C423 1.530(2) . ?
C421 H421 1.0000 . ?
C614 H61C 0.9900 . ?
C614 H61D 0.9900 . ?
C313 N3 1.464(2) . ?
C313 H31E 0.9900 . ?
C313 H31F 0.9900 . ?
C36 C31 1.4034(19) . ?
C46 C45 1.400(2) . ?
C46 C41 1.406(2) . ?
C21 C26 1.397(2) . ?
C21 C22 1.406(2) . ?
C121 C122 1.534(2) . ?
C121 H121 1.0000 . ?
C31 C32 1.4002(19) . ?
N3 C1N3 1.461(2) . ?
N1 N2 1.033(2) . ?
C122 H12D 0.9800 . ?
C122 H12E 0.9800 . ?
C122 H12F 0.9800 . ?
C12 H12 0.9500 . ?
C34 H34 0.9500 . ?
C423 H42A 0.9800 . ?
C423 H42B 0.9800 . ?
C423 H42C 0.9800 . ?
C45 H45 0.9500 . ?
C1N3 H1N4 0.9800 . ?
C1N3 H1N5 0.9800 . ?
C1N3 H1N6 0.9800 . ?
C51 C52 1.405(2) . ?
C511 C512 1.535(3) . ?
C511 C513 1.538(3) . ?
C511 H511 1.0000 . ?
C112 C111 1.534(2) . ?
C112 H11D 0.9800 . ?
C112 H11E 0.9800 . ?
C112 H11F 0.9800 . ?
C311 H31G 0.9900 . ?
C311 H31H 0.9900 . ?
C32 H32 0.9500 . ?
C62 H62 0.9500 . ?
C513 H51A 0.9800 . ?
C513 H51B 0.9800 . ?
C513 H51C 0.9800 . ?
C22 H22 0.9500 . ?
C52 H52 0.9500 . ?
C412 C411 1.538(2) . ?
C412 H41D 0.9800 . ?
C412 H41E 0.9800 . ?
C412 H41F 0.9800 . ?
C611 C612 1.520(2) . ?
C611 H61E 0.9900 . ?
C611 H61F 0.9900 . ?
C422 H42D 0.9800 . ?
C422 H42E 0.9800 . ?
C422 H42F 0.9800 . ?
C111 H111 1.0000 . ?
C612 H61G 0.9900 . ?
C612 H61H 0.9900 . ?
C411 H411 1.0000 . ?
C512 H51D 0.9800 . ?
C512 H51E 0.9800 . ?
C512 H51F 0.9800 . ?
C521 C523 1.524(3) . ?
C521 C522 1.525(3) . ?
C521 H521 1.0000 . ?
C522 H52A 0.9800 . ?
C522 H52B 0.9800 . ?
C522 H52C 0.9800 . ?
C523 H52D 0.9800 . ?
C523 H52E 0.9800 . ?
C523 H52F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Fe1 P7 93.77(17) . . ?
N1 Fe1 P1 97.91(5) . . ?
P7 Fe1 P1 124.5(4) . . ?
N1 Fe1 P3 95.95(4) . . ?
P7 Fe1 P3 126.7(4) . . ?
P1 Fe1 P3 105.680(17) . . ?
N1 Fe1 Si1 179.55(5) . . ?
P7 Fe1 Si1 85.79(16) . . ?
P1 Fe1 Si1 82.304(16) . . ?
P3 Fe1 Si1 84.370(15) . . ?
N1 Fe1 P2 96.82(5) . . ?
P1 Fe1 P2 141.30(2) . . ?
P3 Fe1 P2 108.11(3) . . ?
Si1 Fe1 P2 82.771(18) . . ?
N1 Fe1 H2FE 97.5(9) . . ?
P7 Fe1 H2FE 54.4(10) . . ?
P1 Fe1 H2FE 70.4(9) . . ?
P3 Fe1 H2FE 166.4(9) . . ?
Si1 Fe1 H2FE 82.2(9) . . ?
P2 Fe1 H2FE 72.4(9) . . ?
N4 Fe2 P5 94.55(4) . . ?
N4 Fe2 P4 98.00(4) . . ?
P5 Fe2 P4 143.575(17) . . ?
N4 Fe2 P6 96.69(4) . . ?
P5 Fe2 P6 107.088(18) . . ?
P4 Fe2 P6 105.210(17) . . ?
N4 Fe2 Si2 177.75(4) . . ?
P5 Fe2 Si2 83.548(16) . . ?
P4 Fe2 Si2 82.898(16) . . ?
P6 Fe2 Si2 85.040(16) . . ?
N4 Fe2 H1FE 98.4(10) . . ?
P5 Fe2 H1FE 75.5(10) . . ?
P4 Fe2 H1FE 69.0(10) . . ?
P6 Fe2 H1FE 164.5(10) . . ?
Si2 Fe2 H1FE 80.0(10) . . ?
C31 P3 C314 102.11(6) . . ?
C31 P3 C311 101.27(6) . . ?
C314 P3 C311 93.87(7) . . ?
C31 P3 Fe1 113.01(5) . . ?
C314 P3 Fe1 123.18(5) . . ?
C311 P3 Fe1 119.56(5) . . ?
C41 P4 C421 103.99(7) . . ?
C41 P4 C411 98.22(7) . . ?
C421 P4 C411 101.07(7) . . ?
C41 P4 Fe2 110.53(5) . . ?
C421 P4 Fe2 116.35(5) . . ?
C411 P4 Fe2 123.73(5) . . ?
C16 P1 C121 103.31(7) . . ?
C16 P1 C111 99.52(6) . . ?
C121 P1 C111 99.71(7) . . ?
C16 P1 Fe1 109.91(5) . . ?
C121 P1 Fe1 116.97(5) . . ?
C111 P1 Fe1 124.35(5) . . ?
C61 P6 C611 100.86(7) . . ?
C61 P6 C614 105.47(7) . . ?
C611 P6 C614 91.58(7) . . ?
C61 P6 Fe2 113.05(5) . . ?
C611 P6 Fe2 120.41(5) . . ?
C614 P6 Fe2 121.77(5) . . ?
C56 Si2 C46 107.32(6) . . ?
C56 Si2 C66 105.54(6) . . ?
C46 Si2 C66 111.97(6) . . ?
C56 Si2 Fe2 111.56(5) . . ?
C46 Si2 Fe2 109.96(5) . . ?
C66 Si2 Fe2 110.39(5) . . ?
C51 P5 C521 99.24(8) . . ?
C51 P5 C511 102.85(8) . . ?
C521 P5 C511 103.45(8) . . ?
C51 P5 Fe2 113.44(5) . . ?
C521 P5 Fe2 116.89(6) . . ?
C511 P5 Fe2 118.37(6) . . ?
C26 Si1 C36 105.88(6) . . ?
C26 Si1 C11 105.32(6) . . ?
C36 Si1 C11 112.61(6) . . ?
C26 Si1 Fe1 112.62(5) . . ?
C36 Si1 Fe1 111.14(5) . . ?
C11 Si1 Fe1 109.14(5) . . ?
C21 P2 C211 100.18(8) . . ?
C21 P2 C221 101.03(9) . . ?
C211 P2 C221 104.03(9) . . ?
C21 P2 Fe1 113.33(5) . . ?
C211 P2 Fe1 116.64(8) . . ?
C221 P2 Fe1 118.94(6) . . ?
C211 P7 Fe1 148.6(5) . . ?
C211 P7 C21 98.7(3) . . ?
Fe1 P7 C21 112.7(3) . . ?
C211 P7 C212 40.3(2) . . ?
Fe1 P7 C212 136.0(7) . . ?
C21 P7 C212 88.3(2) . . ?
C211 P7 H2FE 120.2(11) . . ?
Fe1 P7 H2FE 45.9(8) . . ?
C21 P7 H2FE 114.4(9) . . ?
C212 P7 H2FE 90.5(10) . . ?
C221 C222 H22D 109.5 . . ?
C221 C222 H22E 109.5 . . ?
H22D C222 H22E 109.5 . . ?
C221 C222 H22F 109.5 . . ?
H22D C222 H22F 109.5 . . ?
H22E C222 H22F 109.5 . . ?
C211 C213 H21A 109.5 . . ?
C211 C213 H21B 109.5 . . ?
H21A C213 H21B 109.5 . . ?
C211 C213 H21C 109.5 . . ?
H21A C213 H21C 109.5 . . ?
H21B C213 H21C 109.5 . . ?
C211 C212 P7 43.6(2) . . ?
C211 C212 H21D 109.5 . . ?
P7 C212 H21D 77.2 . . ?
C211 C212 H21E 109.5 . . ?
P7 C212 H21E 94.4 . . ?
H21D C212 H21E 109.5 . . ?
C211 C212 H21F 109.5 . . ?
P7 C212 H21F 150.3 . . ?
H21D C212 H21F 109.5 . . ?
H21E C212 H21F 109.5 . . ?
C221 C223 H22A 109.5 . . ?
C221 C223 H22B 109.5 . . ?
H22A C223 H22B 109.5 . . ?
C221 C223 H22C 109.5 . . ?
H22A C223 H22C 109.5 . . ?
H22B C223 H22C 109.5 . . ?
C212 C211 C213 109.12(18) . . ?
C212 C211 P7 96.1(4) . . ?
C213 C211 P7 106.1(3) . . ?
C212 C211 P2 112.33(14) . . ?
C213 C211 P2 112.89(14) . . ?
C212 C211 H211 107.4 . . ?
C213 C211 H211 107.4 . . ?
P2 C211 H211 107.4 . . ?
C222 C221 C223 109.50(16) . . ?
C222 C221 P2 110.96(14) . . ?
C223 C221 P2 118.75(14) . . ?
C222 C221 H221 105.5 . . ?
C223 C221 H221 105.5 . . ?
P2 C221 H221 105.5 . . ?
C64 C65 C66 120.98(15) . . ?
C64 C65 H65 119.5 . . ?
C66 C65 H65 119.5 . . ?
N6 C613 C614 113.44(14) . . ?
N6 C613 H61A 108.9 . . ?
C614 C613 H61A 108.9 . . ?
N6 C613 H61B 108.9 . . ?
C614 C613 H61B 108.9 . . ?
H61A C613 H61B 107.7 . . ?
C42 C43 C44 119.74(15) . . ?
C42 C43 H43 120.1 . . ?
C44 C43 H43 120.1 . . ?
C13 C14 C15 119.68(14) . . ?
C13 C14 H14 120.2 . . ?
C15 C14 H14 120.2 . . ?
C14 C15 C16 120.24(14) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
N3 C312 C311 111.76(12) . . ?
N3 C312 H31A 109.3 . . ?
C311 C312 H31A 109.3 . . ?
N3 C312 H31B 109.3 . . ?
C311 C312 H31B 109.3 . . ?
H31A C312 H31B 107.9 . . ?
C34 C35 C36 120.96(14) . . ?
C34 C35 H35 119.5 . . ?
C36 C35 H35 119.5 . . ?
C54 C55 C56 121.10(15) . . ?
C54 C55 H55 119.5 . . ?
C56 C55 H55 119.5 . . ?
C51 C56 C55 118.74(14) . . ?
C51 C56 Si2 114.26(11) . . ?
C55 C56 Si2 127.01(12) . . ?
C53 C54 C55 119.72(15) . . ?
C53 C54 H54 120.1 . . ?
C55 C54 H54 120.1 . . ?
N6 C1N6 H1N1 109.5 . . ?
N6 C1N6 H1N2 109.5 . . ?
H1N1 C1N6 H1N2 109.5 . . ?
N6 C1N6 H1N3 109.5 . . ?
H1N1 C1N6 H1N3 109.5 . . ?
H1N2 C1N6 H1N3 109.5 . . ?
C65 C66 C61 118.27(13) . . ?
C65 C66 Si2 126.02(11) . . ?
C61 C66 Si2 115.70(11) . . ?
C14 C13 C12 120.26(14) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C62 C63 C64 120.16(14) . . ?
C62 C63 H63 119.9 . . ?
C64 C63 H63 119.9 . . ?
C313 C314 P3 112.49(10) . . ?
C313 C314 H31C 109.1 . . ?
P3 C314 H31C 109.1 . . ?
C313 C314 H31D 109.1 . . ?
P3 C314 H31D 109.1 . . ?
H31C C314 H31D 107.8 . . ?
C111 C113 H11A 109.5 . . ?
C111 C113 H11B 109.5 . . ?
H11A C113 H11B 109.5 . . ?
C111 C113 H11C 109.5 . . ?
H11A C113 H11C 109.5 . . ?
H11B C113 H11C 109.5 . . ?
C43 C42 C41 120.29(15) . . ?
C43 C42 H42 119.9 . . ?
C41 C42 H42 119.9 . . ?
C24 C23 C22 120.16(17) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C62 C61 C66 120.50(14) . . ?
C62 C61 P6 123.80(12) . . ?
C66 C61 P6 115.53(11) . . ?
C23 C24 C25 119.83(17) . . ?
C23 C24 H24 120.1 . . ?
C25 C24 H24 120.1 . . ?
C121 C123 H12A 109.5 . . ?
C121 C123 H12B 109.5 . . ?
H12A C123 H12B 109.5 . . ?
C121 C123 H12C 109.5 . . ?
H12A C123 H12C 109.5 . . ?
H12B C123 H12C 109.5 . . ?
C34 C33 C32 119.69(14) . . ?
C34 C33 H33 120.2 . . ?
C32 C33 H33 120.2 . . ?
C43 C44 C45 119.94(15) . . ?
C43 C44 H44 120.0 . . ?
C45 C44 H44 120.0 . . ?
C411 C413 H41A 109.5 . . ?
C411 C413 H41B 109.5 . . ?
H41A C413 H41B 109.5 . . ?
C411 C413 H41C 109.5 . . ?
H41A C413 H41C 109.5 . . ?
H41B C413 H41C 109.5 . . ?
C24 C25 C26 120.95(17) . . ?
C24 C25 H25 119.5 . . ?
C26 C25 H25 119.5 . . ?
C54 C53 C52 120.30(15) . . ?
C54 C53 H53 119.8 . . ?
C52 C53 H53 119.8 . . ?
C63 C64 C65 120.11(15) . . ?
C63 C64 H64 119.9 . . ?
C65 C64 H64 119.9 . . ?
C12 C11 C16 118.30(13) . . ?
C12 C11 Si1 127.19(11) . . ?
C16 C11 Si1 114.20(10) . . ?
C1N6 N6 C613 109.34(15) . . ?
C1N6 N6 C612 109.34(14) . . ?
C613 N6 C612 114.52(13) . . ?
C422 C421 C423 111.21(14) . . ?
C422 C421 P4 111.43(11) . . ?
C423 C421 P4 112.62(12) . . ?
C422 C421 H421 107.1 . . ?
C423 C421 H421 107.1 . . ?
P4 C421 H421 107.1 . . ?
C613 C614 P6 110.30(11) . . ?
C613 C614 H61C 109.6 . . ?
P6 C614 H61C 109.6 . . ?
C613 C614 H61D 109.6 . . ?
P6 C614 H61D 109.6 . . ?
H61C C614 H61D 108.1 . . ?
N3 C313 C314 112.32(12) . . ?
N3 C313 H31E 109.1 . . ?
C314 C313 H31E 109.1 . . ?
N3 C313 H31F 109.1 . . ?
C314 C313 H31F 109.1 . . ?
H31E C313 H31F 107.9 . . ?
C35 C36 C31 118.31(13) . . ?
C35 C36 Si1 126.54(11) . . ?
C31 C36 Si1 114.98(10) . . ?
C45 C46 C41 117.92(13) . . ?
C45 C46 Si2 128.09(11) . . ?
C41 C46 Si2 113.90(10) . . ?
C26 C21 C22 119.92(15) . . ?
C26 C21 P2 115.98(11) . . ?
C22 C21 P2 124.07(13) . . ?
C26 C21 P7 110.2(2) . . ?
C22 C21 P7 126.55(19) . . ?
C123 C121 C122 110.90(14) . . ?
C123 C121 P1 112.74(11) . . ?
C122 C121 P1 112.15(11) . . ?
C123 C121 H121 106.9 . . ?
C122 C121 H121 106.9 . . ?
P1 C121 H121 106.9 . . ?
C32 C31 C36 120.52(13) . . ?
C32 C31 P3 123.54(11) . . ?
C36 C31 P3 115.93(10) . . ?
C1N3 N3 C312 110.15(14) . . ?
C1N3 N3 C313 109.25(13) . . ?
C312 N3 C313 111.48(12) . . ?
N2 N1 Fe1 178.70(16) . . ?
C121 C122 H12D 109.5 . . ?
C121 C122 H12E 109.5 . . ?
H12D C122 H12E 109.5 . . ?
C121 C122 H12F 109.5 . . ?
H12D C122 H12F 109.5 . . ?
H12E C122 H12F 109.5 . . ?
C13 C12 C11 121.29(14) . . ?
C13 C12 H12 119.4 . . ?
C11 C12 H12 119.4 . . ?
C33 C34 C35 120.32(13) . . ?
C33 C34 H34 119.8 . . ?
C35 C34 H34 119.8 . . ?
C421 C423 H42A 109.5 . . ?
C421 C423 H42B 109.5 . . ?
H42A C423 H42B 109.5 . . ?
C421 C423 H42C 109.5 . . ?
H42A C423 H42C 109.5 . . ?
H42B C423 H42C 109.5 . . ?
C15 C16 C11 120.23(13) . . ?
C15 C16 P1 125.40(11) . . ?
C11 C16 P1 114.32(10) . . ?
C44 C45 C46 121.44(15) . . ?
C44 C45 H45 119.3 . . ?
C46 C45 H45 119.3 . . ?
N3 C1N3 H1N4 109.5 . . ?
N3 C1N3 H1N5 109.5 . . ?
H1N4 C1N3 H1N5 109.5 . . ?
N3 C1N3 H1N6 109.5 . . ?
H1N4 C1N3 H1N6 109.5 . . ?
H1N5 C1N3 H1N6 109.5 . . ?
C56 C51 C52 119.97(14) . . ?
C56 C51 P5 116.01(11) . . ?
C52 C51 P5 124.02(13) . . ?
C512 C511 C513 109.58(17) . . ?
C512 C511 P5 108.58(13) . . ?
C513 C511 P5 118.64(14) . . ?
C512 C511 H511 106.5 . . ?
C513 C511 H511 106.5 . . ?
P5 C511 H511 106.5 . . ?
C42 C41 C46 120.56(13) . . ?
C42 C41 P4 124.59(12) . . ?
C46 C41 P4 114.31(10) . . ?
C111 C112 H11D 109.5 . . ?
C111 C112 H11E 109.5 . . ?
H11D C112 H11E 109.5 . . ?
C111 C112 H11F 109.5 . . ?
H11D C112 H11F 109.5 . . ?
H11E C112 H11F 109.5 . . ?
C312 C311 P3 112.11(10) . . ?
C312 C311 H31G 109.2 . . ?
P3 C311 H31G 109.2 . . ?
C312 C311 H31H 109.2 . . ?
P3 C311 H31H 109.2 . . ?
H31G C311 H31H 107.9 . . ?
N5 N4 Fe2 178.66(13) . . ?
C33 C32 C31 120.20(14) . . ?
C33 C32 H32 119.9 . . ?
C31 C32 H32 119.9 . . ?
C63 C62 C61 119.98(15) . . ?
C63 C62 H62 120.0 . . ?
C61 C62 H62 120.0 . . ?
C21 C26 C25 118.64(14) . . ?
C21 C26 Si1 113.94(11) . . ?
C25 C26 Si1 127.24(12) . . ?
C511 C513 H51A 109.5 . . ?
C511 C513 H51B 109.5 . . ?
H51A C513 H51B 109.5 . . ?
C511 C513 H51C 109.5 . . ?
H51A C513 H51C 109.5 . . ?
H51B C513 H51C 109.5 . . ?
C23 C22 C21 120.38(17) . . ?
C23 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
C53 C52 C51 120.15(16) . . ?
C53 C52 H52 119.9 . . ?
C51 C52 H52 119.9 . . ?
C411 C412 H41D 109.5 . . ?
C411 C412 H41E 109.5 . . ?
H41D C412 H41E 109.5 . . ?
C411 C412 H41F 109.5 . . ?
H41D C412 H41F 109.5 . . ?
H41E C412 H41F 109.5 . . ?
C612 C611 P6 110.11(11) . . ?
C612 C611 H61E 109.6 . . ?
P6 C611 H61E 109.6 . . ?
C612 C611 H61F 109.6 . . ?
P6 C611 H61F 109.6 . . ?
H61E C611 H61F 108.2 . . ?
C421 C422 H42D 109.5 . . ?
C421 C422 H42E 109.5 . . ?
H42D C422 H42E 109.5 . . ?
C421 C422 H42F 109.5 . . ?
H42D C422 H42F 109.5 . . ?
H42E C422 H42F 109.5 . . ?
C112 C111 C113 108.49(12) . . ?
C112 C111 P1 111.45(10) . . ?
C113 C111 P1 116.26(10) . . ?
C112 C111 H111 106.7 . . ?
C113 C111 H111 106.7 . . ?
P1 C111 H111 106.7 . . ?
N6 C612 C611 111.89(13) . . ?
N6 C612 H61G 109.2 . . ?
C611 C612 H61G 109.2 . . ?
N6 C612 H61H 109.2 . . ?
C611 C612 H61H 109.2 . . ?
H61G C612 H61H 107.9 . . ?
C413 C411 C412 108.34(13) . . ?
C413 C411 P4 116.67(11) . . ?
C412 C411 P4 110.27(10) . . ?
C413 C411 H411 107.0 . . ?
C412 C411 H411 107.0 . . ?
P4 C411 H411 107.0 . . ?
C511 C512 H51D 109.5 . . ?
C511 C512 H51E 109.5 . . ?
H51D C512 H51E 109.5 . . ?
C511 C512 H51F 109.5 . . ?
H51D C512 H51F 109.5 . . ?
H51E C512 H51F 109.5 . . ?
C523 C521 C522 109.69(17) . . ?
C523 C521 P5 113.69(13) . . ?
C522 C521 P5 112.23(13) . . ?
C523 C521 H521 106.9 . . ?
C522 C521 H521 106.9 . . ?
P5 C521 H521 106.9 . . ?
C521 C522 H52A 109.5 . . ?
C521 C522 H52B 109.5 . . ?
H52A C522 H52B 109.5 . . ?
C521 C522 H52C 109.5 . . ?
H52A C522 H52C 109.5 . . ?
H52B C522 H52C 109.5 . . ?
C521 C523 H52D 109.5 . . ?
C521 C523 H52E 109.5 . . ?
H52D C523 H52E 109.5 . . ?
C521 C523 H52F 109.5 . . ?
H52D C523 H52F 109.5 . . ?
H52E C523 H52F 109.5 . . ?

_refine_diff_density_max         1.789
_refine_diff_density_min         -0.982
_refine_diff_density_rms         0.066

_shelxl_version_number           2013-3


# start Validation Reply Form
_vrf_PLAT910_p15558_2            
;
PROBLEM: Missing # of FCF Reflection(s) Below Th(Min) ...         12 Report
RESPONSE: These reflections are likely obscured by the beamstop.  
Nevertheless the data completeness is 99.5%.
;
# end Validation Reply Form
_chemical_properties_physical    ', Air-sensitive,Moisture-sensitive'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_a14133_final
_database_code_depnum_ccdc_archive 'CCDC 1511365'
_audit_update_record             
;
2016-10-24 deposited with the CCDC.
2016-12-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        {]SiP(iPr)2P(NMe)]FeN2H4}{BArF4}
_chemical_name_common            'Compound 4'
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C73 H82 B F24 Fe N3 O1.50 P3 Si'
_chemical_formula_weight         1669.07

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.6269(13)
_cell_length_b                   16.1557(17)
_cell_length_c                   20.397(2)
_cell_angle_alpha                86.951(5)
_cell_angle_beta                 77.672(5)
_cell_angle_gamma                72.605(5)
_cell_volume                     3878.7(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9140
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      32.61

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.429
_exptl_crystal_F_000             1718
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.375
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6853
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            247472
_diffrn_reflns_av_unetI/netI     0.0287
_diffrn_reflns_av_R_equivalents  0.0480
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         1.321
_diffrn_reflns_theta_max         33.280
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             29765
_reflns_number_gt                23231
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0996P)²+3.6273P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         29765
_refine_ls_number_parameters     1041
_refine_ls_number_restraints     1087
_refine_ls_R_factor_all          0.0743
_refine_ls_R_factor_gt           0.0552
_refine_ls_wR_factor_ref         0.1750
_refine_ls_wR_factor_gt          0.1576
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.009
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.10154(2) 0.40769(2) 0.20854(2) 0.01370(5) Uani 1 1 d . U . . .
P1 P -0.01907(4) 0.41471(3) 0.13408(2) 0.01601(8) Uani 1 1 d . U . . .
Si1 Si 0.23097(4) 0.36505(3) 0.10948(2) 0.01573(8) Uani 1 1 d . U . . .
P3 P 0.21202(4) 0.27267(3) 0.24105(2) 0.01721(8) Uani 1 1 d . U . . .
P2 P 0.18774(4) 0.52083(3) 0.19561(2) 0.01635(8) Uani 1 1 d . U . . .
F753 F -0.11768(10) 0.44854(9) 0.45623(6) 0.0308(3) Uani 1 1 d . U . . .
F553 F -0.84136(11) 0.27133(9) 0.56420(7) 0.0326(3) Uani 1 1 d . U . . .
F733 F -0.63367(10) 0.53628(8) 0.60281(8) 0.0332(3) Uani 1 1 d . U . . .
F732 F -0.55778(11) 0.58907(9) 0.66803(7) 0.0334(3) Uani 1 1 d . U . . .
F552 F -0.71317(12) 0.32255(11) 0.50579(7) 0.0378(3) Uani 1 1 d . U . . .
F752 F -0.03708(10) 0.36138(9) 0.52558(8) 0.0348(3) Uani 1 1 d . U . . .
F731 F -0.53043(12) 0.61877(8) 0.56292(7) 0.0380(3) Uani 1 1 d . U . . .
F551 F -0.80910(14) 0.38148(9) 0.60033(9) 0.0425(4) Uani 1 1 d . U . . .
F751 F -0.10685(12) 0.49701(11) 0.54966(8) 0.0417(4) Uani 1 1 d . U . . .
F653 F 0.04023(11) 0.12939(11) 0.68791(8) 0.0415(4) Uani 1 1 d . U . . .
F652 F 0.00886(12) 0.12831(12) 0.79531(8) 0.0448(4) Uani 1 1 d . U . . .
F453 F -0.07167(15) -0.09639(9) 0.56851(10) 0.0485(4) Uani 1 1 d . U . . .
F651 F 0.00868(12) 0.01950(9) 0.74018(10) 0.0468(4) Uani 1 1 d . U . . .
F533 F -0.72758(14) 0.03757(11) 0.71924(10) 0.0481(4) Uani 1 1 d . U . . .
N01 N -0.03083(13) 0.44643(10) 0.29091(7) 0.0192(3) Uani 1 1 d . U . . .
F452 F -0.20498(17) -0.12091(10) 0.53322(12) 0.0598(5) Uani 1 1 d . U . . .
F633 F -0.49812(17) 0.28546(15) 0.87905(9) 0.0694(7) Uani 1 1 d . U . . .
F451 F -0.0498(2) -0.12274(11) 0.46490(10) 0.0735(7) Uani 1 1 d . U . . .
F532 F -0.56930(15) 0.01332(14) 0.74783(14) 0.0819(9) Uani 1 1 d . U . . .
N1 N -0.20750(13) 0.54071(11) 0.20821(8) 0.0221(3) Uani 1 1 d . U . . .
F632 F -0.37048(16) 0.20926(17) 0.92687(8) 0.0655(6) Uani 1 1 d . U . . .
C71 C -0.35098(12) 0.32046(10) 0.59996(7) 0.0133(2) Uani 1 1 d . U . . .
C72 C -0.44456(13) 0.39499(10) 0.61185(8) 0.0145(2) Uani 1 1 d . U . . .
H72 H -0.5166 0.3892 0.6331 0.017 Uiso 1 1 calc R U . . .
F531 F -0.7145(2) 0.11719(15) 0.79379(9) 0.0733(7) Uani 1 1 d . U . . .
C55 C -0.67248(13) 0.24659(10) 0.60380(8) 0.0154(3) Uani 1 1 d . U . . .
C76 C -0.24593(13) 0.33473(10) 0.57117(8) 0.0145(2) Uani 1 1 d . U . . .
H76 H -0.1795 0.2865 0.5631 0.017 Uiso 1 1 calc R U . . .
C74 C -0.33149(14) 0.48965(10) 0.56422(8) 0.0165(3) Uani 1 1 d . U . . .
H74 H -0.3253 0.5457 0.5514 0.020 Uiso 1 1 calc R U . . .
F631 F -0.4753(2) 0.15145(18) 0.88795(11) 0.0908(10) Uani 1 1 d . U . . .
C51 C -0.48322(13) 0.20990(10) 0.62935(8) 0.0144(2) Uani 1 1 d . U . . .
N02 N -0.09270(16) 0.38215(13) 0.30989(9) 0.0290(3) Uani 1 1 d . U . . .
C75 C -0.23669(13) 0.41710(11) 0.55423(8) 0.0153(3) Uani 1 1 d . U . . .
C73 C -0.43554(13) 0.47769(10) 0.59351(8) 0.0153(3) Uani 1 1 d . U . . .
C56 C -0.56422(13) 0.25693(10) 0.59314(8) 0.0145(2) Uani 1 1 d . U . . .
H56 H -0.5449 0.2970 0.5604 0.017 Uiso 1 1 calc R U . . .
C52 C -0.51605(14) 0.14818(11) 0.67365(9) 0.0182(3) Uani 1 1 d . U . . .
H52 H -0.4625 0.1121 0.6973 0.022 Uiso 1 1 calc R U . . .
C46 C -0.23010(14) 0.06823(11) 0.56098(9) 0.0185(3) Uani 1 1 d . U . . .
H46 H -0.2347 0.0442 0.6047 0.022 Uiso 1 1 calc R U . . .
C54 C -0.70445(14) 0.18782(11) 0.64976(9) 0.0188(3) Uani 1 1 d . U . . .
H54 H -0.7787 0.1819 0.6574 0.023 Uiso 1 1 calc R U . . .
C45 C -0.17338(16) 0.01388(11) 0.50553(10) 0.0226(3) Uani 1 1 d . U . . .
C62 C -0.37705(14) 0.21203(11) 0.75034(8) 0.0184(3) Uani 1 1 d . U . . .
H62 H -0.4562 0.2371 0.7532 0.022 Uiso 1 1 calc R U . . .
C515 C -0.75824(15) 0.30427(12) 0.56821(9) 0.0213(3) Uani 1 1 d . U . . .
C21 C 0.23970(14) 0.53710(12) 0.10641(8) 0.0190(3) Uani 1 1 d . U . . .
C615 C -0.02325(16) 0.10568(12) 0.74233(10) 0.0235(3) Uani 1 1 d . U . . .
C26 C 0.27151(14) 0.46161(12) 0.06657(8) 0.0178(3) Uani 1 1 d . U . . .
C25 C 0.32533(15) 0.46492(14) -0.00096(9) 0.0231(3) Uani 1 1 d . U . . .
H25 H 0.3487 0.4144 -0.0285 0.028 Uiso 1 1 calc R U . . .
C53 C -0.62412(14) 0.13789(11) 0.68423(9) 0.0198(3) Uani 1 1 d . U . . .
C715 C -0.12450(14) 0.42999(12) 0.52184(9) 0.0192(3) Uani 1 1 d . U . . .
C36 C 0.36159(15) 0.27706(12) 0.12222(8) 0.0199(3) Uani 1 1 d . U . . .
C61 C -0.30531(13) 0.19567(10) 0.68650(8) 0.0147(2) Uani 1 1 d . U . . .
C713 C -0.53878(14) 0.55508(11) 0.60644(9) 0.0199(3) Uani 1 1 d . U . . .
C16 C 0.16967(15) 0.31969(11) 0.04791(8) 0.0195(3) Uani 1 1 d . U . . .
C31 C 0.35087(15) 0.23471(12) 0.18431(9) 0.0215(3) Uani 1 1 d . U . . .
C42 C -0.27145(14) 0.18791(11) 0.48794(8) 0.0178(3) Uani 1 1 d . U . . .
H42 H -0.3050 0.2477 0.4807 0.021 Uiso 1 1 calc R U . . .
C66 C -0.18868(13) 0.16140(10) 0.68615(8) 0.0154(3) Uani 1 1 d . U . . .
H66 H -0.1362 0.1496 0.6443 0.019 Uiso 1 1 calc R U . . .
C63 C -0.33685(15) 0.19305(12) 0.80954(8) 0.0207(3) Uani 1 1 d . U . . .
C65 C -0.14799(14) 0.14429(11) 0.74530(9) 0.0176(3) Uani 1 1 d . U . . .
C41 C -0.28044(13) 0.15707(10) 0.55397(8) 0.0150(3) Uani 1 1 d . U . . .
C43 C -0.21484(16) 0.13339(12) 0.43275(9) 0.0225(3) Uani 1 1 d . U . . .
C321 C 0.24686(16) 0.26556(12) 0.32575(9) 0.0211(3) Uani 1 1 d . U . . .
H321 H 0.2887 0.2037 0.3328 0.025 Uiso 1 1 calc R U . . .
C221 C 0.31809(16) 0.51019(12) 0.22979(9) 0.0218(3) Uani 1 1 d . U . . .
H221 H 0.3008 0.4947 0.2782 0.026 Uiso 1 1 calc R U . . .
C22 C 0.25797(17) 0.61423(13) 0.07861(10) 0.0250(3) Uani 1 1 d . U . . .
H22 H 0.2352 0.6651 0.1057 0.030 Uiso 1 1 calc R U . . .
C11 C 0.05049(15) 0.34348(11) 0.06076(8) 0.0190(3) Uani 1 1 d . U . . .
C44 C -0.16448(17) 0.04582(12) 0.44093(10) 0.0258(4) Uani 1 1 d . U . . .
H44 H -0.1250 0.0088 0.4033 0.031 Uiso 1 1 calc R U . . .
C114 C -0.08006(15) 0.51852(12) 0.09437(9) 0.0213(3) Uani 1 1 d . U . . .
H11A H -0.0227 0.5504 0.0834 0.026 Uiso 1 1 calc R U . . .
H11B H -0.0989 0.5065 0.0518 0.026 Uiso 1 1 calc R U . . .
C211 C 0.09743(16) 0.62968(12) 0.22848(9) 0.0213(3) Uani 1 1 d . U . . .
H211 H 0.1401 0.6724 0.2120 0.026 Uiso 1 1 calc R U . . .
C64 C -0.22169(16) 0.15842(12) 0.80801(9) 0.0214(3) Uani 1 1 d . U . . .
H64 H -0.1939 0.1448 0.8482 0.026 Uiso 1 1 calc R U . . .
C12 C -0.00559(18) 0.31298(13) 0.01973(9) 0.0248(3) Uani 1 1 d . U . . .
H12 H -0.0861 0.3309 0.0278 0.030 Uiso 1 1 calc R U . . .
C24 C 0.34487(17) 0.54101(16) -0.02805(9) 0.0285(4) Uani 1 1 d . U . . .
H24 H 0.3825 0.5418 -0.0736 0.034 Uiso 1 1 calc R U . . .
C223 C 0.41869(16) 0.43664(14) 0.19484(10) 0.0261(4) Uani 1 1 d . U . . .
H22A H 0.4384 0.4499 0.1472 0.039 Uiso 1 1 calc R U . . .
H22B H 0.3983 0.3823 0.1994 0.039 Uiso 1 1 calc R U . . .
H22C H 0.4839 0.4305 0.2155 0.039 Uiso 1 1 calc R U . . .
C113 C -0.18770(15) 0.57581(13) 0.14009(9) 0.0233(3) Uani 1 1 d . U . . .
H11C H -0.1804 0.6348 0.1429 0.028 Uiso 1 1 calc R U . . .
H11D H -0.2540 0.5807 0.1200 0.028 Uiso 1 1 calc R U . . .
C222 C 0.3533(2) 0.59314(15) 0.22639(12) 0.0313(4) Uani 1 1 d . U . . .
H22D H 0.4228 0.5820 0.2438 0.047 Uiso 1 1 calc R U . . .
H22E H 0.2926 0.6387 0.2535 0.047 Uiso 1 1 calc R U . . .
H22F H 0.3670 0.6120 0.1797 0.047 Uiso 1 1 calc R U . . .
C112 C -0.24415(16) 0.46293(15) 0.20727(10) 0.0274(4) Uani 1 1 d . U . . .
H11E H -0.3140 0.4780 0.1890 0.033 Uiso 1 1 calc R U . . .
H11F H -0.2628 0.4430 0.2539 0.033 Uiso 1 1 calc R U . . .
C23 C 0.30968(19) 0.61595(15) 0.01113(10) 0.0292(4) Uani 1 1 d . U . . .
H23 H 0.3209 0.6684 -0.0081 0.035 Uiso 1 1 calc R U . . .
C35 C 0.46614(16) 0.25387(14) 0.07695(10) 0.0266(4) Uani 1 1 d . U . . .
H35 H 0.4738 0.2815 0.0346 0.032 Uiso 1 1 calc R U . . .
C311 C 0.14994(18) 0.18091(12) 0.24349(10) 0.0262(4) Uani 1 1 d . U . . .
H311 H 0.0774 0.1966 0.2779 0.031 Uiso 1 1 calc R U . . .
C111 C -0.15332(16) 0.38838(13) 0.16496(10) 0.0245(3) Uani 1 1 d . U . . .
H11G H -0.1821 0.3760 0.1262 0.029 Uiso 1 1 calc R U . . .
H11H H -0.1390 0.3354 0.1925 0.029 Uiso 1 1 calc R U . . .
C15 C 0.23113(18) 0.26400(13) -0.00652(9) 0.0258(4) Uani 1 1 d . U . . .
H15 H 0.3117 0.2481 -0.0164 0.031 Uiso 1 1 calc R U . . .
C323 C 0.13966(18) 0.29055(14) 0.38112(9) 0.0275(4) Uani 1 1 d . U . . .
H32A H 0.1607 0.2806 0.4251 0.041 Uiso 1 1 calc R U . . .
H32B H 0.0907 0.2551 0.3766 0.041 Uiso 1 1 calc R U . . .
H32C H 0.0989 0.3520 0.3772 0.041 Uiso 1 1 calc R U . . .
C14 C 0.1752(2) 0.23171(14) -0.04629(10) 0.0303(4) Uani 1 1 d . U . . .
H14 H 0.2176 0.1929 -0.0824 0.036 Uiso 1 1 calc R U . . .
C213 C -0.01181(18) 0.65631(13) 0.20195(11) 0.0267(4) Uani 1 1 d . U . . .
H21A H -0.0555 0.6156 0.2179 0.040 Uiso 1 1 calc R U . . .
H21B H 0.0066 0.6555 0.1528 0.040 Uiso 1 1 calc R U . . .
H21C H -0.0568 0.7149 0.2181 0.040 Uiso 1 1 calc R U . . .
C322 C 0.3235(2) 0.32047(17) 0.33284(11) 0.0344(5) Uani 1 1 d . U . . .
H32D H 0.2847 0.3817 0.3264 0.052 Uiso 1 1 calc R U . . .
H32E H 0.3941 0.3021 0.2990 0.052 Uiso 1 1 calc R U . . .
H32F H 0.3410 0.3129 0.3777 0.052 Uiso 1 1 calc R U . . .
C415 C -0.1244(2) -0.08117(13) 0.51722(12) 0.0311(4) Uani 1 1 d . U . . .
C212 C 0.07177(19) 0.63212(14) 0.30537(10) 0.0280(4) Uani 1 1 d . U . . .
H21D H 0.0299 0.6914 0.3213 0.042 Uiso 1 1 calc R U . . .
H21E H 0.1431 0.6132 0.3213 0.042 Uiso 1 1 calc R U . . .
H21F H 0.0259 0.5933 0.3227 0.042 Uiso 1 1 calc R U . . .
C32 C 0.44441(18) 0.17106(14) 0.20051(11) 0.0297(4) Uani 1 1 d . U . . .
H32 H 0.4373 0.1426 0.2425 0.036 Uiso 1 1 calc R U . . .
C613 C -0.41940(19) 0.20852(16) 0.87532(10) 0.0312(4) Uani 1 1 d . U . . .
C513 C -0.65720(18) 0.07598(14) 0.73631(12) 0.0311(4) Uani 1 1 d . U . . .
C1N1 C -0.29552(17) 0.60626(16) 0.25306(11) 0.0313(4) Uani 1 1 d . U . . .
H1Z4 H -0.2712 0.6583 0.2539 0.047 Uiso 1 1 calc R U . . .
H1Z5 H -0.3076 0.5830 0.2985 0.047 Uiso 1 1 calc R U . . .
H1N3 H -0.3665 0.6212 0.2368 0.047 Uiso 1 1 calc R U . . .
C413 C -0.2039(2) 0.17005(15) 0.36336(10) 0.0325(4) Uani 1 1 d . U . . .
C34 C 0.55898(18) 0.19103(16) 0.09303(12) 0.0353(5) Uani 1 1 d . U . . .
H34 H 0.6298 0.1762 0.0621 0.042 Uiso 1 1 calc R U . . .
C13 C 0.0574(2) 0.25615(14) -0.03317(10) 0.0291(4) Uani 1 1 d . U . . .
H13 H 0.0195 0.2340 -0.0604 0.035 Uiso 1 1 calc R U . . .
B1 B -0.35538(14) 0.22102(11) 0.61791(9) 0.0139(3) Uani 1 1 d . U . . .
C33 C 0.54775(19) 0.14985(16) 0.15469(13) 0.0381(5) Uani 1 1 d . U . . .
H33 H 0.6112 0.1068 0.1656 0.046 Uiso 1 1 calc R U . . .
C313 C 0.2219(3) 0.09380(15) 0.26326(14) 0.0418(6) Uani 1 1 d . U . . .
H31A H 0.1799 0.0511 0.2662 0.063 Uiso 1 1 calc R U . . .
H31B H 0.2398 0.0994 0.3069 0.063 Uiso 1 1 calc R U . . .
H31C H 0.2924 0.0746 0.2294 0.063 Uiso 1 1 calc R U . . .
C312 C 0.1193(4) 0.1712(2) 0.17704(18) 0.0627(11) Uani 1 1 d . U . . .
H31D H 0.1871 0.1622 0.1410 0.094 Uiso 1 1 calc R U . . .
H31E H 0.0613 0.2239 0.1683 0.094 Uiso 1 1 calc R U . . .
H31F H 0.0899 0.1213 0.1788 0.094 Uiso 1 1 calc R U . . .
C1S1 C 0.8026(7) -0.0095(4) -0.0233(3) 0.126(2) Uani 1 1 d D U . . .
H1S1 H 0.7196 0.0055 -0.0118 0.189 Uiso 1 1 calc R U . . .
H1S2 H 0.8335 -0.0659 -0.0465 0.189 Uiso 1 1 calc R U . . .
H1S3 H 0.8252 0.0349 -0.0528 0.189 Uiso 1 1 calc R U . . .
C2S1 C 0.8491(7) -0.0142(3) 0.0417(3) 0.110(2) Uani 1 1 d D U . . .
H2S1 H 0.8060 -0.0421 0.0777 0.132 Uiso 1 1 calc R U . . .
H2S2 H 0.9300 -0.0491 0.0334 0.132 Uiso 1 1 calc R U . . .
O1S1 O 0.8376(3) 0.0717(2) 0.06125(19) 0.0909(10) Uani 1 1 d D U . . .
C3S1 C 0.8706(4) 0.0752(3) 0.1228(3) 0.0808(12) Uani 1 1 d D U . . .
H3S1 H 0.9525 0.0448 0.1180 0.097 Uiso 1 1 calc R U . . .
H3S2 H 0.8280 0.0459 0.1580 0.097 Uiso 1 1 calc R U . . .
C4S1 C 0.8475(6) 0.1651(4) 0.1419(4) 0.111(2) Uani 1 1 d D U . . .
H4S1 H 0.8932 0.1929 0.1082 0.166 Uiso 1 1 calc R U . . .
H4S2 H 0.8668 0.1677 0.1857 0.166 Uiso 1 1 calc R U . . .
H4S3 H 0.7668 0.1955 0.1448 0.166 Uiso 1 1 calc R U . . .
C1S2 C -0.5131(7) 0.1390(5) 0.4177(4) 0.0558(15) Uani 0.5 1 d D U P A -1
H1S4 H -0.4649 0.1647 0.4366 0.084 Uiso 0.5 1 calc R U P A -1
H1S5 H -0.5930 0.1691 0.4362 0.084 Uiso 0.5 1 calc R U P A -1
H1S6 H -0.4977 0.1448 0.3687 0.084 Uiso 0.5 1 calc R U P A -1
C2S2 C -0.4884(6) 0.0459(4) 0.4351(3) 0.0556(15) Uani 0.5 1 d D U P A -1
H2S3 H -0.5375 0.0213 0.4151 0.067 Uiso 0.5 1 calc R U P A -1
H2S4 H -0.4089 0.0162 0.4133 0.067 Uiso 0.5 1 calc R U P A -1
O1S2 O -0.5033(7) 0.0241(3) 0.5056(3) 0.0814(18) Uani 0.5 1 d D U P A -1
C3S2 C -0.4836(7) -0.0705(4) 0.5241(4) 0.0610(17) Uani 0.5 1 d D U P A -1
H3S3 H -0.5369 -0.0920 0.5056 0.073 Uiso 0.5 1 calc R U P A -1
H3S4 H -0.4060 -0.1026 0.5007 0.073 Uiso 0.5 1 calc R U P A -1
C4S2 C -0.4950(8) -0.0936(6) 0.5941(4) 0.069(2) Uani 0.5 1 d D U P A -1
H4S4 H -0.4772 -0.1568 0.5981 0.104 Uiso 0.5 1 calc R U P A -1
H4S5 H -0.5730 -0.0663 0.6179 0.104 Uiso 0.5 1 calc R U P A -1
H4S6 H -0.4426 -0.0735 0.6137 0.104 Uiso 0.5 1 calc R U P A -1
H2N1 H -0.073(3) 0.487(2) 0.2736(15) 0.030(7) Uiso 1 1 d . . . . .
H1N1 H -0.016(3) 0.467(2) 0.3270(16) 0.036(8) Uiso 1 1 d . . . . .
H1N2 H -0.145(3) 0.399(2) 0.3563(16) 0.039(8) Uiso 1 1 d . . . . .
H2N2 H -0.041(3) 0.327(2) 0.3247(19) 0.053(10) Uiso 1 1 d . . . . .
F431 F -0.0951(2) 0.1629(3) 0.33495(13) 0.0696(9) Uani 0.798(4) 1 d . U P B 1
F432 F -0.2251(3) 0.12101(17) 0.32015(10) 0.0593(8) Uani 0.798(4) 1 d . U P B 1
F433 F -0.2643(4) 0.24869(18) 0.35956(11) 0.0937(17) Uani 0.798(4) 1 d . U P B
1
F436 F -0.1549(14) 0.2333(10) 0.3596(5) 0.076(4) Uani 0.202(4) 1 d . U P B 2
F435 F -0.1396(9) 0.1262(9) 0.3154(5) 0.0696(9) Uani 0.202(4) 1 d . U P B 2
F434 F -0.3027(12) 0.1992(12) 0.3451(7) 0.084(4) Uani 0.202(4) 1 d . U P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N01 2.0725(14) . ?
Fe1 Si1 2.3006(5) . ?
Fe1 P1 2.3461(5) . ?
Fe1 P3 2.3593(5) . ?
Fe1 P2 2.3688(5) . ?
P1 C11 1.8303(17) . ?
P1 C111 1.8434(18) . ?
P1 C114 1.8472(18) . ?
Si1 C36 1.8843(18) . ?
Si1 C16 1.8884(18) . ?
Si1 C26 1.8980(18) . ?
P3 C31 1.8318(18) . ?
P3 C321 1.8614(18) . ?
P3 C311 1.867(2) . ?
P2 C21 1.8309(17) . ?
P2 C211 1.8552(18) . ?
P2 C221 1.8795(18) . ?
F753 C715 1.346(2) . ?
F553 C515 1.329(2) . ?
F733 C713 1.338(2) . ?
F732 C713 1.343(2) . ?
F552 C515 1.335(2) . ?
F752 C715 1.322(2) . ?
F731 C713 1.336(2) . ?
F551 C515 1.351(2) . ?
F751 C715 1.345(2) . ?
F653 C615 1.334(2) . ?
F652 C615 1.335(2) . ?
F453 C415 1.330(3) . ?
F651 C615 1.329(2) . ?
F533 C513 1.335(3) . ?
N01 N02 1.467(2) . ?
F452 C415 1.335(3) . ?
F633 C613 1.333(3) . ?
F451 C415 1.321(3) . ?
F532 C513 1.314(3) . ?
N1 C112 1.466(3) . ?
N1 C1N1 1.469(2) . ?
N1 C113 1.472(2) . ?
F632 C613 1.330(3) . ?
C71 C72 1.401(2) . ?
C71 C76 1.412(2) . ?
C71 B1 1.643(2) . ?
C72 C73 1.399(2) . ?
F531 C513 1.332(3) . ?
C55 C54 1.384(2) . ?
C55 C56 1.396(2) . ?
C55 C515 1.493(2) . ?
C76 C75 1.389(2) . ?
C74 C73 1.387(2) . ?
C74 C75 1.389(2) . ?
F631 C613 1.304(3) . ?
C51 C56 1.402(2) . ?
C51 C52 1.405(2) . ?
C51 B1 1.643(2) . ?
C75 C715 1.499(2) . ?
C73 C713 1.499(2) . ?
C52 C53 1.394(2) . ?
C46 C45 1.395(2) . ?
C46 C41 1.399(2) . ?
C54 C53 1.389(2) . ?
C45 C44 1.384(3) . ?
C45 C415 1.501(3) . ?
C62 C63 1.392(2) . ?
C62 C61 1.406(2) . ?
C21 C22 1.403(3) . ?
C21 C26 1.408(2) . ?
C615 C65 1.500(2) . ?
C26 C25 1.406(2) . ?
C25 C24 1.389(3) . ?
C53 C513 1.500(3) . ?
C36 C35 1.399(2) . ?
C36 C31 1.407(2) . ?
C61 C66 1.409(2) . ?
C61 B1 1.639(2) . ?
C16 C15 1.402(2) . ?
C16 C11 1.406(3) . ?
C31 C32 1.402(3) . ?
C42 C43 1.393(2) . ?
C42 C41 1.404(2) . ?
C66 C65 1.393(2) . ?
C63 C64 1.387(3) . ?
C63 C613 1.494(3) . ?
C65 C64 1.396(2) . ?
C41 B1 1.642(2) . ?
C43 C44 1.384(3) . ?
C43 C413 1.500(3) . ?
C321 C322 1.527(3) . ?
C321 C323 1.530(3) . ?
C221 C222 1.527(3) . ?
C221 C223 1.528(3) . ?
C22 C23 1.394(3) . ?
C11 C12 1.397(3) . ?
C114 C113 1.540(2) . ?
C211 C213 1.523(3) . ?
C211 C212 1.532(3) . ?
C12 C13 1.394(3) . ?
C24 C23 1.390(3) . ?
C112 C111 1.540(3) . ?
C35 C34 1.389(3) . ?
C311 C312 1.514(3) . ?
C311 C313 1.517(3) . ?
C15 C14 1.393(3) . ?
C14 C13 1.389(3) . ?
C32 C33 1.393(3) . ?
C413 F435 1.228(12) . ?
C413 F433 1.280(3) . ?
C413 F434 1.322(12) . ?
C413 F436 1.335(12) . ?
C413 F432 1.334(3) . ?
C413 F431 1.345(3) . ?
C34 C33 1.391(3) . ?
C1S1 C2S1 1.551(8) . ?
C2S1 O1S1 1.422(6) . ?
O1S1 C3S1 1.413(5) . ?
C3S1 C4S1 1.452(7) . ?
C1S2 C2S2 1.483(9) . ?
C2S2 O1S2 1.449(8) . ?
O1S2 C3S2 1.514(8) . ?
C3S2 C4S2 1.444(10) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N01 Fe1 Si1 172.66(5) . . ?
N01 Fe1 P1 93.79(5) . . ?
Si1 Fe1 P1 78.885(19) . . ?
N01 Fe1 P3 103.49(5) . . ?
Si1 Fe1 P3 80.139(18) . . ?
P1 Fe1 P3 120.702(19) . . ?
N01 Fe1 P2 104.02(5) . . ?
Si1 Fe1 P2 79.714(19) . . ?
P1 Fe1 P2 114.018(18) . . ?
P3 Fe1 P2 115.66(2) . . ?
C11 P1 C111 103.98(8) . . ?
C11 P1 C114 101.59(8) . . ?
C111 P1 C114 96.85(9) . . ?
C11 P1 Fe1 112.48(6) . . ?
C111 P1 Fe1 119.00(7) . . ?
C114 P1 Fe1 120.14(6) . . ?
C36 Si1 C16 106.22(8) . . ?
C36 Si1 C26 110.31(8) . . ?
C16 Si1 C26 105.81(8) . . ?
C36 Si1 Fe1 112.20(5) . . ?
C16 Si1 Fe1 111.59(6) . . ?
C26 Si1 Fe1 110.44(6) . . ?
C31 P3 C321 103.74(9) . . ?
C31 P3 C311 104.46(9) . . ?
C321 P3 C311 101.25(9) . . ?
C31 P3 Fe1 112.20(6) . . ?
C321 P3 Fe1 117.79(6) . . ?
C311 P3 Fe1 115.73(7) . . ?
C21 P2 C211 104.91(8) . . ?
C21 P2 C221 100.95(8) . . ?
C211 P2 C221 100.96(8) . . ?
C21 P2 Fe1 109.92(6) . . ?
C211 P2 Fe1 117.15(6) . . ?
C221 P2 Fe1 120.75(6) . . ?
N02 N01 Fe1 112.86(12) . . ?
C112 N1 C1N1 109.28(16) . . ?
C112 N1 C113 110.22(15) . . ?
C1N1 N1 C113 109.73(16) . . ?
C72 C71 C76 115.57(14) . . ?
C72 C71 B1 125.14(13) . . ?
C76 C71 B1 119.28(13) . . ?
C73 C72 C71 122.25(14) . . ?
C54 C55 C56 121.54(14) . . ?
C54 C55 C515 119.08(14) . . ?
C56 C55 C515 119.26(14) . . ?
C75 C76 C71 122.08(14) . . ?
C73 C74 C75 117.91(15) . . ?
C56 C51 C52 115.44(14) . . ?
C56 C51 B1 122.86(13) . . ?
C52 C51 B1 121.59(13) . . ?
C74 C75 C76 121.22(14) . . ?
C74 C75 C715 117.84(14) . . ?
C76 C75 C715 120.90(14) . . ?
C74 C73 C72 120.90(14) . . ?
C74 C73 C713 119.06(14) . . ?
C72 C73 C713 120.04(14) . . ?
C55 C56 C51 121.89(14) . . ?
C53 C52 C51 122.50(15) . . ?
C45 C46 C41 121.78(16) . . ?
C55 C54 C53 117.63(15) . . ?
C44 C45 C46 121.22(16) . . ?
C44 C45 C415 120.28(17) . . ?
C46 C45 C415 118.49(18) . . ?
C63 C62 C61 122.72(15) . . ?
F553 C515 F552 107.15(15) . . ?
F553 C515 F551 105.90(16) . . ?
F552 C515 F551 105.95(17) . . ?
F553 C515 C55 113.08(15) . . ?
F552 C515 C55 112.96(15) . . ?
F551 C515 C55 111.27(15) . . ?
C22 C21 C26 120.63(16) . . ?
C22 C21 P2 125.06(14) . . ?
C26 C21 P2 114.05(12) . . ?
F651 C615 F653 105.40(18) . . ?
F651 C615 F652 106.67(17) . . ?
F653 C615 F652 106.66(17) . . ?
F651 C615 C65 112.46(16) . . ?
F653 C615 C65 112.75(15) . . ?
F652 C615 C65 112.38(16) . . ?
C25 C26 C21 118.25(16) . . ?
C25 C26 Si1 125.98(14) . . ?
C21 C26 Si1 115.72(12) . . ?
C24 C25 C26 120.95(18) . . ?
C54 C53 C52 120.87(15) . . ?
C54 C53 C513 119.05(15) . . ?
C52 C53 C513 119.98(16) . . ?
F752 C715 F751 106.97(16) . . ?
F752 C715 F753 106.41(15) . . ?
F751 C715 F753 105.67(15) . . ?
F752 C715 C75 113.45(14) . . ?
F751 C715 C75 111.75(14) . . ?
F753 C715 C75 112.08(14) . . ?
C35 C36 C31 119.02(16) . . ?
C35 C36 Si1 125.67(14) . . ?
C31 C36 Si1 115.27(12) . . ?
C62 C61 C66 115.46(15) . . ?
C62 C61 B1 121.34(13) . . ?
C66 C61 B1 123.10(13) . . ?
F731 C713 F733 106.75(15) . . ?
F731 C713 F732 106.69(15) . . ?
F733 C713 F732 105.73(15) . . ?
F731 C713 C73 112.35(14) . . ?
F733 C713 C73 112.80(14) . . ?
F732 C713 C73 112.05(15) . . ?
C15 C16 C11 118.68(17) . . ?
C15 C16 Si1 126.37(15) . . ?
C11 C16 Si1 114.92(12) . . ?
C32 C31 C36 120.14(16) . . ?
C32 C31 P3 124.31(14) . . ?
C36 C31 P3 115.48(13) . . ?
C43 C42 C41 121.97(16) . . ?
C65 C66 C61 121.92(15) . . ?
C64 C63 C62 120.83(16) . . ?
C64 C63 C613 119.84(17) . . ?
C62 C63 C613 119.32(17) . . ?
C66 C65 C64 121.30(15) . . ?
C66 C65 C615 119.93(15) . . ?
C64 C65 C615 118.70(16) . . ?
C46 C41 C42 116.04(15) . . ?
C46 C41 B1 122.66(14) . . ?
C42 C41 B1 121.10(14) . . ?
C44 C43 C42 120.99(17) . . ?
C44 C43 C413 119.03(17) . . ?
C42 C43 C413 119.93(17) . . ?
C322 C321 C323 109.59(17) . . ?
C322 C321 P3 112.95(13) . . ?
C323 C321 P3 111.55(13) . . ?
C222 C221 C223 109.03(17) . . ?
C222 C221 P2 114.30(14) . . ?
C223 C221 P2 111.43(13) . . ?
C23 C22 C21 119.79(19) . . ?
C12 C11 C16 120.69(16) . . ?
C12 C11 P1 125.12(14) . . ?
C16 C11 P1 114.19(13) . . ?
C45 C44 C43 118.00(16) . . ?
C113 C114 P1 112.17(12) . . ?
C213 C211 C212 110.89(16) . . ?
C213 C211 P2 110.60(13) . . ?
C212 C211 P2 111.16(13) . . ?
C63 C64 C65 117.72(16) . . ?
C13 C12 C11 119.54(19) . . ?
C25 C24 C23 120.32(17) . . ?
N1 C113 C114 112.28(15) . . ?
N1 C112 C111 112.79(15) . . ?
C24 C23 C22 120.01(19) . . ?
C34 C35 C36 120.90(18) . . ?
C312 C311 C313 109.2(2) . . ?
C312 C311 P3 110.81(15) . . ?
C313 C311 P3 115.71(17) . . ?
C112 C111 P1 112.03(13) . . ?
C14 C15 C16 120.58(19) . . ?
C13 C14 C15 120.06(18) . . ?
F451 C415 F453 106.3(2) . . ?
F451 C415 F452 107.5(2) . . ?
F453 C415 F452 104.7(2) . . ?
F451 C415 C45 113.44(19) . . ?
F453 C415 C45 112.72(17) . . ?
F452 C415 C45 111.63(18) . . ?
C33 C32 C31 119.58(18) . . ?
F631 C613 F632 107.6(2) . . ?
F631 C613 F633 105.6(2) . . ?
F632 C613 F633 104.2(2) . . ?
F631 C613 C63 113.06(19) . . ?
F632 C613 C63 112.79(19) . . ?
F633 C613 C63 112.91(18) . . ?
F532 C513 F531 109.2(2) . . ?
F532 C513 F533 106.3(2) . . ?
F531 C513 F533 104.3(2) . . ?
F532 C513 C53 112.49(17) . . ?
F531 C513 C53 111.17(19) . . ?
F533 C513 C53 112.87(19) . . ?
F435 C413 F434 104.9(10) . . ?
F435 C413 F436 97.8(9) . . ?
F434 C413 F436 110.1(10) . . ?
F433 C413 F432 109.3(3) . . ?
F433 C413 F431 109.3(3) . . ?
F432 C413 F431 98.9(2) . . ?
F435 C413 C43 120.7(5) . . ?
F433 C413 C43 114.78(18) . . ?
F434 C413 C43 112.3(5) . . ?
F436 C413 C43 109.9(5) . . ?
F432 C413 C43 111.9(2) . . ?
F431 C413 C43 111.5(2) . . ?
C35 C34 C33 119.68(18) . . ?
C14 C13 C12 120.41(18) . . ?
C61 B1 C41 113.11(12) . . ?
C61 B1 C71 106.03(12) . . ?
C41 B1 C71 108.88(12) . . ?
C61 B1 C51 110.10(12) . . ?
C41 B1 C51 105.08(12) . . ?
C71 B1 C51 113.79(12) . . ?
C34 C33 C32 120.69(19) . . ?
O1S1 C2S1 C1S1 108.2(5) . . ?
C3S1 O1S1 C2S1 112.8(4) . . ?
O1S1 C3S1 C4S1 109.4(5) . . ?
O1S2 C2S2 C1S2 117.5(5) . . ?
C2S2 O1S2 C3S2 118.0(5) . . ?
C4S2 C3S2 O1S2 118.8(6) . . ?

_refine_diff_density_max         1.977
_refine_diff_density_min         -1.331
_refine_diff_density_rms         0.110

_shelxl_version_number           2013-3


_vrf_PLAT374_a14133_final        
;
PROBLEM: Long    N - N         Bond  N01    -   N02    ..       1.47 Ang.  
RESPONSE: This N-N bond length is not unexpected for a hydrazine moiety (N-N bond length for free hydrazine is 1.45 Ang.) and a search of the CCSD reveals many hydrazine and hydrazine derivative complexes with N-N bond lengths of 1.47 Ang. or more.
;
_chemical_properties_physical    ', Air-sensitive,Moisture-sensitive'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_a15176_a
_database_code_depnum_ccdc_archive 'CCDC 1511366'
_audit_update_record             
;
2016-10-24 deposited with the CCDC.
2016-12-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        {[SiP(NMe)3]FeN2}{Na(THF)3}
_chemical_name_common            "Compound 6'"
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C45 H69 Fe N5 Na O3 P3 Si'
_chemical_formula_weight         927.89

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   24.918(6)
_cell_length_b                   16.256(4)
_cell_length_c                   12.349(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5002(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    270(2)
_cell_measurement_reflns_used    9729
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      25.99

_exptl_crystal_description       block
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.232
_exptl_crystal_F_000             1976
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.472
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  .6427
_exptl_absorpt_correction_T_max  .7382
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            210829
_diffrn_reflns_av_unetI/netI     0.0569
_diffrn_reflns_av_R_equivalents  0.1306
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.840
_diffrn_reflns_theta_max         31.819
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.936
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.936
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.936
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8257
_reflns_number_gt                5902
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0689P)²+4.5993P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8257
_refine_ls_number_parameters     356
_refine_ls_number_restraints     521
_refine_ls_R_factor_all          0.1078
_refine_ls_R_factor_gt           0.0699
_refine_ls_wR_factor_ref         0.1863
_refine_ls_wR_factor_gt          0.1665
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_restrained_S_all      1.081
_refine_ls_shift/su_max          0.031
_refine_ls_shift/su_mean         0.002

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.60534(2) 0.7500 0.58427(4) 0.03082(13) Uani 1 2 d S TU P A .
P2 P 0.64513(3) 0.86114(4) 0.63287(5) 0.03618(16) Uani 1 1 d . U . . .
P1 P 0.55128(4) 0.7500 0.45014(8) 0.0389(2) Uani 1 2 d S TU P . .
Si1 Si 0.66776(4) 0.7500 0.45387(9) 0.0418(2) Uani 1 2 d S TU P . .
Na1 Na 0.41365(7) 0.7500 0.66712(18) 0.0637(5) Uani 1 2 d S TU P . .
N11 N 0.54913(12) 0.7500 0.6704(2) 0.0361(6) Uani 1 2 d S TU P . .
N12 N 0.50877(14) 0.7500 0.7151(3) 0.0502(8) Uani 1 2 d S TU P A .
N1 N 0.42014(15) 0.7500 0.4461(4) 0.0626(10) Uani 1 2 d S TU P A .
N2 N 0.59631(13) 0.9560(2) 0.8376(3) 0.0769(10) Uani 1 1 d . U . . .
C26 C 0.70328(12) 0.89274(18) 0.5510(3) 0.0483(6) Uani 1 1 d . U . . .
C21 C 0.71407(11) 0.8420(2) 0.4630(3) 0.0503(7) Uani 1 1 d . U . . .
C11 C 0.5805(2) 0.7500 0.3135(3) 0.0544(10) Uani 1 2 d S TU P . .
C16 C 0.6359(2) 0.7500 0.3131(3) 0.0558(10) Uani 1 2 d S TU P . .
C214 C 0.60710(13) 0.95876(18) 0.6389(3) 0.0538(7) Uani 1 1 d . U . . .
H21A H 0.6319 1.0044 0.6461 0.065 Uiso 1 1 calc R U . . .
H21B H 0.5872 0.9661 0.5721 0.065 Uiso 1 1 calc R U . . .
C111 C 0.50225(12) 0.66415(18) 0.4499(3) 0.0499(7) Uani 1 1 d . U . . .
H11A H 0.5186 0.6187 0.4110 0.060 Uiso 1 1 calc R U . . .
H11B H 0.4978 0.6464 0.5243 0.060 Uiso 1 1 calc R U . . .
C211 C 0.67204(13) 0.8718(2) 0.7718(2) 0.0531(7) Uani 1 1 d . U . . .
H21C H 0.6933 0.8237 0.7901 0.064 Uiso 1 1 calc R U . . .
H21D H 0.6951 0.9198 0.7759 0.064 Uiso 1 1 calc R U . . .
C213 C 0.56881(14) 0.9589(2) 0.7329(3) 0.0690(10) Uani 1 1 d . U . . .
H21E H 0.5469 1.0081 0.7296 0.083 Uiso 1 1 calc R U . . .
H21F H 0.5451 0.9117 0.7269 0.083 Uiso 1 1 calc R U . . .
C212 C 0.62590(17) 0.8806(3) 0.8517(3) 0.0706(10) Uani 1 1 d . U . . .
H21G H 0.6016 0.8344 0.8429 0.085 Uiso 1 1 calc R U . . .
H21H H 0.6400 0.8786 0.9248 0.085 Uiso 1 1 calc R U . . .
C25 C 0.73489(14) 0.9612(2) 0.5700(3) 0.0669(9) Uani 1 1 d . U . . .
H25 H 0.7274 0.9948 0.6291 0.080 Uiso 1 1 calc R U . . .
C112 C 0.44625(14) 0.6767(2) 0.4029(3) 0.0626(9) Uani 1 1 d . U . . .
H11C H 0.4489 0.6815 0.3248 0.075 Uiso 1 1 calc R U . A .
H11D H 0.4244 0.6289 0.4191 0.075 Uiso 1 1 calc R U . . .
C12 C 0.5520(3) 0.7500 0.2155(4) 0.0825(17) Uani 1 2 d S TU P . .
H12 H 0.5147 0.7500 0.2160 0.099 Uiso 1 2 calc R U P . .
C22 C 0.75784(15) 0.8621(3) 0.3967(3) 0.0716(10) Uani 1 1 d . U . . .
H22 H 0.7661 0.8287 0.3379 0.086 Uiso 1 1 calc R U . . .
C24 C 0.77732(16) 0.9804(3) 0.5026(4) 0.0834(12) Uani 1 1 d . U . . .
H24 H 0.7978 1.0271 0.5157 0.100 Uiso 1 1 calc R U . . .
C15 C 0.6631(3) 0.7500 0.2140(4) 0.0851(18) Uani 1 2 d S TU P . .
H15 H 0.7004 0.7500 0.2120 0.102 Uiso 1 2 calc R U P . .
C23 C 0.78901(16) 0.9311(3) 0.4175(4) 0.0851(13) Uani 1 1 d . U . . .
H23 H 0.8180 0.9435 0.3728 0.102 Uiso 1 1 calc R U . . .
C1N1 C 0.3631(2) 0.7500 0.4109(6) 0.095(2) Uani 1 2 d S TU P . .
H1N1 H 0.3455 0.7980 0.4388 0.143 Uiso 0.5 1 calc R U P A .
H1N2 H 0.3615 0.7505 0.3332 0.143 Uiso 1 2 calc R U P . .
H1N3 H 0.3456 0.7015 0.4378 0.143 Uiso 0.5 1 calc R U P . .
C13 C 0.5791(4) 0.7500 0.1193(5) 0.108(2) Uani 1 2 d S TU P . .
H13 H 0.5600 0.7500 0.0546 0.130 Uiso 1 2 calc R U P . .
C14 C 0.6331(4) 0.7500 0.1171(5) 0.106(2) Uani 1 2 d S TU P . .
H14 H 0.6509 0.7500 0.0509 0.128 Uiso 1 2 calc R U P . .
C1N2 C 0.5572(2) 0.9656(4) 0.9263(5) 0.138(3) Uani 1 1 d . U . . .
H1N4 H 0.5376 1.0159 0.9165 0.207 Uiso 1 1 calc R U . . .
H1N5 H 0.5327 0.9200 0.9258 0.207 Uiso 1 1 calc R U . . .
H1N6 H 0.5759 0.9672 0.9943 0.207 Uiso 1 1 calc R U . . .
O1S1 O 0.3849(5) 0.6136(11) 0.6494(12) 0.084(3) Uani 0.587(19) 1 d D U P A 1
C1S1 C 0.4234(5) 0.5622(9) 0.6982(17) 0.121(5) Uani 0.587(19) 1 d D U P A 1
H1S1 H 0.4450 0.5937 0.7487 0.146 Uiso 0.587(19) 1 calc R U P A 1
H1S2 H 0.4470 0.5394 0.6434 0.146 Uiso 0.587(19) 1 calc R U P A 1
C4S1 C 0.3335(6) 0.5864(10) 0.6798(17) 0.132(5) Uani 0.587(19) 1 d D U P A 1
H4S1 H 0.3112 0.5796 0.6160 0.159 Uiso 0.587(19) 1 calc R U P A 1
H4S2 H 0.3166 0.6269 0.7265 0.159 Uiso 0.587(19) 1 calc R U P A 1
C3S1 C 0.3383(5) 0.5080(9) 0.7370(13) 0.135(4) Uani 0.587(19) 1 d D U P A 1
H3S1 H 0.3237 0.4636 0.6936 0.162 Uiso 0.587(19) 1 calc R U P A 1
H3S2 H 0.3191 0.5100 0.8053 0.162 Uiso 0.587(19) 1 calc R U P A 1
C2S1 C 0.3960(5) 0.4959(8) 0.7553(15) 0.123(4) Uani 0.587(19) 1 d D U P A 1
H2S1 H 0.4040 0.4981 0.8321 0.148 Uiso 0.587(19) 1 calc R U P A 1
H2S2 H 0.4073 0.4429 0.7274 0.148 Uiso 0.587(19) 1 calc R U P A 1
O1S3 O 0.3880(8) 0.6134(15) 0.679(2) 0.097(5) Uani 0.413(19) 1 d . U P A 2
C1S3 C 0.4189(8) 0.5384(10) 0.6594(18) 0.098(4) Uani 0.413(19) 1 d . U P A 2
H1S7 H 0.4267 0.5336 0.5827 0.117 Uiso 0.413(19) 1 calc R U P A 2
H1S8 H 0.4527 0.5412 0.6982 0.117 Uiso 0.413(19) 1 calc R U P A 2
C4S3 C 0.3378(10) 0.5675(14) 0.648(2) 0.107(5) Uani 0.413(19) 1 d . U P A 2
H4S7 H 0.3057 0.5912 0.6799 0.128 Uiso 0.413(19) 1 calc R U P A 2
H4S8 H 0.3336 0.5625 0.5703 0.128 Uiso 0.413(19) 1 calc R U P A 2
C3S3 C 0.3537(9) 0.4873(11) 0.701(2) 0.112(5) Uani 0.413(19) 1 d . U P A 2
H3S7 H 0.3457 0.4914 0.7775 0.135 Uiso 0.413(19) 1 calc R U P A 2
H3S8 H 0.3310 0.4442 0.6714 0.135 Uiso 0.413(19) 1 calc R U P A 2
C2S3 C 0.3902(7) 0.4703(8) 0.6933(16) 0.090(4) Uani 0.413(19) 1 d . U P A 2
H2S7 H 0.3931 0.4263 0.6405 0.107 Uiso 0.413(19) 1 calc R U P A 2
H2S8 H 0.4040 0.4505 0.7621 0.107 Uiso 0.413(19) 1 calc R U P A 2
O1S2 O 0.3916(2) 0.7624(11) 0.8544(5) 0.103(4) Uani 0.5 1 d D U P A -1
C1S2 C 0.3557(5) 0.7226(11) 0.9234(9) 0.154(7) Uani 0.5 1 d D U P A -1
H1S3 H 0.3466 0.6684 0.8960 0.185 Uiso 0.5 1 calc R U P A -1
H1S4 H 0.3231 0.7543 0.9320 0.185 Uiso 0.5 1 calc R U P A -1
C2S2 C 0.3856(6) 0.7165(10) 1.0283(11) 0.178(7) Uani 0.5 1 d D U P A -1
H2S3 H 0.3614 0.7235 1.0890 0.213 Uiso 0.5 1 calc R U P A -1
H2S4 H 0.4030 0.6633 1.0346 0.213 Uiso 0.5 1 calc R U P A -1
C3S2 C 0.4259(5) 0.7830(9) 1.0263(10) 0.156(6) Uani 0.5 1 d D U P A -1
H3S3 H 0.4164 0.8264 1.0767 0.187 Uiso 0.5 1 calc R U P A -1
H3S4 H 0.4612 0.7622 1.0445 0.187 Uiso 0.5 1 calc R U P A -1
C4S2 C 0.4243(6) 0.8118(8) 0.9182(8) 0.134(4) Uani 0.5 1 d D U P A -1
H4S3 H 0.4108 0.8677 0.9171 0.160 Uiso 0.5 1 calc R U P A -1
H4S4 H 0.4603 0.8121 0.8885 0.160 Uiso 0.5 1 calc R U P A -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N11 1.759(3) . ?
Fe1 P1 2.1350(11) . ?
Fe1 P2 2.1465(8) . ?
Fe1 P2 2.1465(8) 7_575 ?
Fe1 Si1 2.2388(12) . ?
P2 C26 1.840(3) . ?
P2 C214 1.850(3) . ?
P2 C211 1.850(3) . ?
P1 C11 1.838(5) . ?
P1 C111 1.855(3) 7_575 ?
P1 C111 1.855(3) . ?
Si1 C21 1.892(3) 7_575 ?
Si1 C21 1.892(3) . ?
Si1 C16 1.911(4) . ?
Na1 O1S3 2.32(2) . ?
Na1 O1S3 2.32(2) 7_575 ?
Na1 O1S1 2.340(18) 7_575 ?
Na1 O1S1 2.340(18) . ?
Na1 O1S2 2.386(6) . ?
Na1 N12 2.443(4) . ?
Na1 N1 2.734(5) . ?
Na1 C1S1 3.087(14) 7_575 ?
Na1 C1S1 3.087(14) . ?
N11 N12 1.147(4) . ?
N1 C112 1.459(4) . ?
N1 C112 1.459(4) 7_575 ?
N1 C1N1 1.486(6) . ?
N2 C212 1.441(6) . ?
N2 C213 1.464(5) . ?
N2 C1N2 1.474(5) . ?
C26 C25 1.384(4) . ?
C26 C21 1.391(5) . ?
C21 C22 1.402(4) . ?
C11 C16 1.380(7) . ?
C11 C12 1.403(6) . ?
C16 C15 1.399(7) . ?
C214 C213 1.502(5) . ?
C214 H21A 0.9700 . ?
C214 H21B 0.9700 . ?
C111 C112 1.525(4) . ?
C111 H11A 0.9700 . ?
C111 H11B 0.9700 . ?
C211 C212 1.521(5) . ?
C211 H21C 0.9700 . ?
C211 H21D 0.9700 . ?
C213 H21E 0.9700 . ?
C213 H21F 0.9700 . ?
C212 H21G 0.9700 . ?
C212 H21H 0.9700 . ?
C25 C24 1.381(5) . ?
C25 H25 0.9300 . ?
C112 H11C 0.9700 . ?
C112 H11D 0.9700 . ?
C12 C13 1.366(9) . ?
C12 H12 0.9300 . ?
C22 C23 1.389(6) . ?
C22 H22 0.9300 . ?
C24 C23 1.353(7) . ?
C24 H24 0.9300 . ?
C15 C14 1.410(9) . ?
C15 H15 0.9300 . ?
C23 H23 0.9300 . ?
C1N1 H1N1 0.9600 . ?
C1N1 H1N2 0.9600 . ?
C1N1 H1N3 0.9600 . ?
C13 C14 1.347(11) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C1N2 H1N4 0.9600 . ?
C1N2 H1N5 0.9600 . ?
C1N2 H1N6 0.9600 . ?
O1S1 C4S1 1.407(15) . ?
O1S1 C1S1 1.408(14) . ?
C1S1 C2S1 1.458(12) . ?
C1S1 H1S1 0.9700 . ?
C1S1 H1S2 0.9700 . ?
C4S1 C3S1 1.462(15) . ?
C4S1 H4S1 0.9700 . ?
C4S1 H4S2 0.9700 . ?
C3S1 C2S1 1.469(16) . ?
C3S1 H3S1 0.9700 . ?
C3S1 H3S2 0.9700 . ?
C2S1 H2S1 0.9700 . ?
C2S1 H2S2 0.9700 . ?
O1S3 C1S3 1.46(3) . ?
O1S3 C4S3 1.51(3) . ?
C1S3 C2S3 1.38(2) . ?
C1S3 C3S3 1.89(3) . ?
C1S3 H1S7 0.9700 . ?
C1S3 H1S8 0.9700 . ?
C4S3 C3S3 1.51(3) . ?
C4S3 H4S7 0.9700 . ?
C4S3 H4S8 0.9700 . ?
C3S3 C2S3 0.96(3) . ?
C3S3 H3S7 0.9700 . ?
C3S3 H3S8 0.9700 . ?
C2S3 H2S7 0.9700 . ?
C2S3 H2S8 0.9700 . ?
O1S2 C4S2 1.388(12) . ?
O1S2 C1S2 1.394(12) . ?
C1S2 C2S2 1.498(13) . ?
C1S2 H1S3 0.9700 . ?
C1S2 H1S4 0.9700 . ?
C2S2 C3S2 1.475(15) . ?
C2S2 H2S3 0.9700 . ?
C2S2 H2S4 0.9700 . ?
C3S2 C4S2 1.416(12) . ?
C3S2 H3S3 0.9700 . ?
C3S2 H3S4 0.9700 . ?
C4S2 H4S3 0.9700 . ?
C4S2 H4S4 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N11 Fe1 P1 88.10(11) . . ?
N11 Fe1 P2 101.46(6) . . ?
P1 Fe1 P2 120.56(2) . . ?
N11 Fe1 P2 101.46(6) . 7_575 ?
P1 Fe1 P2 120.55(2) . 7_575 ?
P2 Fe1 P2 114.64(4) . 7_575 ?
N11 Fe1 Si1 171.23(11) . . ?
P1 Fe1 Si1 83.13(5) . . ?
P2 Fe1 Si1 83.12(3) . . ?
P2 Fe1 Si1 83.12(3) 7_575 . ?
C26 P2 C214 100.72(15) . . ?
C26 P2 C211 101.44(14) . . ?
C214 P2 C211 93.92(15) . . ?
C26 P2 Fe1 116.42(11) . . ?
C214 P2 Fe1 119.78(10) . . ?
C211 P2 Fe1 120.35(10) . . ?
C11 P1 C111 105.02(14) . 7_575 ?
C11 P1 C111 105.02(14) . . ?
C111 P1 C111 97.60(19) 7_575 . ?
C11 P1 Fe1 117.57(15) . . ?
C111 P1 Fe1 114.64(10) 7_575 . ?
C111 P1 Fe1 114.64(10) . . ?
C21 Si1 C21 104.43(19) 7_575 . ?
C21 Si1 C16 107.91(13) 7_575 . ?
C21 Si1 C16 107.92(13) . . ?
C21 Si1 Fe1 112.39(10) 7_575 . ?
C21 Si1 Fe1 112.39(10) . . ?
C16 Si1 Fe1 111.43(16) . . ?
O1S3 Na1 O1S3 147.0(11) . 7_575 ?
O1S1 Na1 O1S1 142.7(7) 7_575 . ?
O1S1 Na1 O1S2 86.6(6) 7_575 . ?
O1S1 Na1 O1S2 95.7(6) . . ?
O1S3 Na1 N12 104.6(5) . . ?
O1S3 Na1 N12 104.6(5) 7_575 . ?
O1S1 Na1 N12 108.6(3) 7_575 . ?
O1S1 Na1 N12 108.6(3) . . ?
O1S2 Na1 N12 89.33(18) . . ?
O1S3 Na1 N1 94.6(7) . . ?
O1S3 Na1 N1 94.6(7) 7_575 . ?
O1S1 Na1 N1 85.7(4) 7_575 . ?
O1S1 Na1 N1 85.7(4) . . ?
O1S2 Na1 N1 168.9(3) . . ?
N12 Na1 N1 100.64(14) . . ?
O1S1 Na1 C1S1 25.7(4) 7_575 7_575 ?
O1S1 Na1 C1S1 166.6(5) . 7_575 ?
O1S2 Na1 C1S1 79.3(6) . 7_575 ?
N12 Na1 C1S1 83.9(2) . 7_575 ?
N1 Na1 C1S1 96.9(4) . 7_575 ?
O1S1 Na1 C1S1 166.6(5) 7_575 . ?
O1S1 Na1 C1S1 25.7(4) . . ?
O1S2 Na1 C1S1 88.9(6) . . ?
N12 Na1 C1S1 83.9(2) . . ?
N1 Na1 C1S1 96.9(4) . . ?
C1S1 Na1 C1S1 163.1(7) 7_575 . ?
N12 N11 Fe1 171.5(3) . . ?
N11 N12 Na1 137.2(3) . . ?
C112 N1 C112 109.5(4) . 7_575 ?
C112 N1 C1N1 108.6(3) . . ?
C112 N1 C1N1 108.6(3) 7_575 . ?
C112 N1 Na1 113.1(2) . . ?
C112 N1 Na1 113.1(2) 7_575 . ?
C1N1 N1 Na1 103.7(4) . . ?
C212 N2 C213 111.9(3) . . ?
C212 N2 C1N2 109.8(4) . . ?
C213 N2 C1N2 110.1(4) . . ?
C25 C26 C21 120.0(3) . . ?
C25 C26 P2 125.4(3) . . ?
C21 C26 P2 114.6(2) . . ?
C26 C21 C22 117.9(3) . . ?
C26 C21 Si1 113.4(2) . . ?
C22 C21 Si1 128.6(3) . . ?
C16 C11 C12 120.2(5) . . ?
C16 C11 P1 113.5(3) . . ?
C12 C11 P1 126.3(4) . . ?
C11 C16 C15 119.1(5) . . ?
C11 C16 Si1 114.4(3) . . ?
C15 C16 Si1 126.5(4) . . ?
C213 C214 P2 110.9(2) . . ?
C213 C214 H21A 109.5 . . ?
P2 C214 H21A 109.5 . . ?
C213 C214 H21B 109.5 . . ?
P2 C214 H21B 109.5 . . ?
H21A C214 H21B 108.0 . . ?
C112 C111 P1 120.2(2) . . ?
C112 C111 H11A 107.3 . . ?
P1 C111 H11A 107.3 . . ?
C112 C111 H11B 107.3 . . ?
P1 C111 H11B 107.3 . . ?
H11A C111 H11B 106.9 . . ?
C212 C211 P2 109.6(2) . . ?
C212 C211 H21C 109.7 . . ?
P2 C211 H21C 109.7 . . ?
C212 C211 H21D 109.7 . . ?
P2 C211 H21D 109.7 . . ?
H21C C211 H21D 108.2 . . ?
N2 C213 C214 112.6(3) . . ?
N2 C213 H21E 109.1 . . ?
C214 C213 H21E 109.1 . . ?
N2 C213 H21F 109.1 . . ?
C214 C213 H21F 109.1 . . ?
H21E C213 H21F 107.8 . . ?
N2 C212 C211 112.9(3) . . ?
N2 C212 H21G 109.0 . . ?
C211 C212 H21G 109.0 . . ?
N2 C212 H21H 109.0 . . ?
C211 C212 H21H 109.0 . . ?
H21G C212 H21H 107.8 . . ?
C24 C25 C26 121.0(4) . . ?
C24 C25 H25 119.5 . . ?
C26 C25 H25 119.5 . . ?
N1 C112 C111 112.2(3) . . ?
N1 C112 H11C 109.2 . . ?
C111 C112 H11C 109.2 . . ?
N1 C112 H11D 109.2 . . ?
C111 C112 H11D 109.2 . . ?
H11C C112 H11D 107.9 . . ?
C13 C12 C11 120.0(6) . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C23 C22 C21 121.0(4) . . ?
C23 C22 H22 119.5 . . ?
C21 C22 H22 119.5 . . ?
C23 C24 C25 120.0(4) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 H24 120.0 . . ?
C16 C15 C14 119.1(6) . . ?
C16 C15 H15 120.4 . . ?
C14 C15 H15 120.4 . . ?
C24 C23 C22 120.1(4) . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
N1 C1N1 H1N1 109.5 . . ?
N1 C1N1 H1N2 109.5 . . ?
H1N1 C1N1 H1N2 109.5 . . ?
N1 C1N1 H1N3 109.5 . . ?
H1N1 C1N1 H1N3 109.5 . . ?
H1N2 C1N1 H1N3 109.5 . . ?
C14 C13 C12 120.7(6) . . ?
C14 C13 H13 119.6 . . ?
C12 C13 H13 119.6 . . ?
C13 C14 C15 120.8(6) . . ?
C13 C14 H14 119.6 . . ?
C15 C14 H14 119.6 . . ?
N2 C1N2 H1N4 109.5 . . ?
N2 C1N2 H1N5 109.5 . . ?
H1N4 C1N2 H1N5 109.5 . . ?
N2 C1N2 H1N6 109.5 . . ?
H1N4 C1N2 H1N6 109.5 . . ?
H1N5 C1N2 H1N6 109.5 . . ?
C4S1 O1S1 C1S1 108.6(12) . . ?
C4S1 O1S1 Na1 123.5(14) . . ?
C1S1 O1S1 Na1 108.3(11) . . ?
O1S1 C1S1 C2S1 109.1(10) . . ?
O1S1 C1S1 Na1 46.0(8) . . ?
C2S1 C1S1 Na1 139.0(10) . . ?
O1S1 C1S1 H1S1 109.9 . . ?
C2S1 C1S1 H1S1 109.9 . . ?
Na1 C1S1 H1S1 66.5 . . ?
O1S1 C1S1 H1S2 109.9 . . ?
C2S1 C1S1 H1S2 109.9 . . ?
Na1 C1S1 H1S2 109.7 . . ?
H1S1 C1S1 H1S2 108.3 . . ?
O1S1 C4S1 C3S1 109.2(11) . . ?
O1S1 C4S1 H4S1 109.8 . . ?
C3S1 C4S1 H4S1 109.8 . . ?
O1S1 C4S1 H4S2 109.8 . . ?
C3S1 C4S1 H4S2 109.8 . . ?
H4S1 C4S1 H4S2 108.3 . . ?
C4S1 C3S1 C2S1 105.7(9) . . ?
C4S1 C3S1 H3S1 110.6 . . ?
C2S1 C3S1 H3S1 110.6 . . ?
C4S1 C3S1 H3S2 110.6 . . ?
C2S1 C3S1 H3S2 110.6 . . ?
H3S1 C3S1 H3S2 108.7 . . ?
C1S1 C2S1 C3S1 106.6(9) . . ?
C1S1 C2S1 H2S1 110.4 . . ?
C3S1 C2S1 H2S1 110.4 . . ?
C1S1 C2S1 H2S2 110.4 . . ?
C3S1 C2S1 H2S2 110.4 . . ?
H2S1 C2S1 H2S2 108.6 . . ?
C1S3 O1S3 C4S3 89(2) . . ?
C1S3 O1S3 Na1 130.0(13) . . ?
C4S3 O1S3 Na1 133.5(15) . . ?
C2S3 C1S3 O1S3 110.2(15) . . ?
C2S3 C1S3 C3S3 28.9(9) . . ?
O1S3 C1S3 C3S3 82.5(13) . . ?
C2S3 C1S3 H1S7 109.6 . . ?
O1S3 C1S3 H1S7 109.6 . . ?
C3S3 C1S3 H1S7 113.7 . . ?
C2S3 C1S3 H1S8 109.6 . . ?
O1S3 C1S3 H1S8 109.6 . . ?
C3S3 C1S3 H1S8 129.1 . . ?
H1S7 C1S3 H1S8 108.1 . . ?
C3S3 C4S3 O1S3 95.8(16) . . ?
C3S3 C4S3 H4S7 112.6 . . ?
O1S3 C4S3 H4S7 112.6 . . ?
C3S3 C4S3 H4S8 112.6 . . ?
O1S3 C4S3 H4S8 112.6 . . ?
H4S7 C4S3 H4S8 110.1 . . ?
C2S3 C3S3 C4S3 117(2) . . ?
C2S3 C3S3 C1S3 44.3(12) . . ?
C4S3 C3S3 C1S3 74.3(13) . . ?
C2S3 C3S3 H3S7 108.0 . . ?
C4S3 C3S3 H3S7 108.0 . . ?
C1S3 C3S3 H3S7 114.1 . . ?
C2S3 C3S3 H3S8 108.0 . . ?
C4S3 C3S3 H3S8 108.0 . . ?
C1S3 C3S3 H3S8 135.6 . . ?
H3S7 C3S3 H3S8 107.2 . . ?
C3S3 C2S3 C1S3 106.8(17) . . ?
C3S3 C2S3 H2S7 110.4 . . ?
C1S3 C2S3 H2S7 110.4 . . ?
C3S3 C2S3 H2S8 110.4 . . ?
C1S3 C2S3 H2S8 110.4 . . ?
H2S7 C2S3 H2S8 108.6 . . ?
C4S2 O1S2 C1S2 107.3(8) . . ?
C4S2 O1S2 Na1 117.6(7) . . ?
C1S2 O1S2 Na1 134.5(10) . . ?
O1S2 C1S2 C2S2 103.9(9) . . ?
O1S2 C1S2 H1S3 111.0 . . ?
C2S2 C1S2 H1S3 111.0 . . ?
O1S2 C1S2 H1S4 111.0 . . ?
C2S2 C1S2 H1S4 111.0 . . ?
H1S3 C1S2 H1S4 109.0 . . ?
C3S2 C2S2 C1S2 106.0(9) . . ?
C3S2 C2S2 H2S3 110.5 . . ?
C1S2 C2S2 H2S3 110.5 . . ?
C3S2 C2S2 H2S4 110.5 . . ?
C1S2 C2S2 H2S4 110.5 . . ?
H2S3 C2S2 H2S4 108.7 . . ?
C4S2 C3S2 C2S2 103.8(9) . . ?
C4S2 C3S2 H3S3 111.0 . . ?
C2S2 C3S2 H3S3 111.0 . . ?
C4S2 C3S2 H3S4 111.0 . . ?
C2S2 C3S2 H3S4 111.0 . . ?
H3S3 C3S2 H3S4 109.0 . . ?
O1S2 C4S2 C3S2 111.1(10) . . ?
O1S2 C4S2 H4S3 109.4 . . ?
C3S2 C4S2 H4S3 109.4 . . ?
O1S2 C4S2 H4S4 109.4 . . ?
C3S2 C4S2 H4S4 109.4 . . ?
H4S3 C4S2 H4S4 108.0 . . ?

_refine_diff_density_max         0.585
_refine_diff_density_min         -0.374
_refine_diff_density_rms         0.071


_chemical_properties_physical    ', Air-sensitive,Moisture-sensitive'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_a14104_final
_database_code_depnum_ccdc_archive 'CCDC 1511362'
_audit_update_record             
;
2016-10-24 deposited with the CCDC.
2016-12-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        '[SiP(NMe)3]FeCl'
_chemical_name_common            "Compound 1'"
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C78 H94 Cl2 Fe2 N6 P6 Si2'
_chemical_formula_weight         1540.19

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   38.962(2)
_cell_length_b                   11.0406(6)
_cell_length_c                   18.1487(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7807.0(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9069
_cell_measurement_theta_min      2.22
_cell_measurement_theta_max      31.55

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.310
_exptl_crystal_F_000             3232
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.640
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            150704
_diffrn_reflns_av_unetI/netI     0.0370
_diffrn_reflns_av_R_equivalents  0.0476
_diffrn_reflns_limit_h_min       -56
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.533
_diffrn_reflns_theta_max         31.006
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             24608
_reflns_number_gt                22760
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.945
_reflns_Friedel_fraction_max     0.998
_reflns_Friedel_fraction_full    1.000

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0380P)²+8.6075P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.147(14)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         24608
_refine_ls_number_parameters     866
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0532
_refine_ls_R_factor_gt           0.0481
_refine_ls_wR_factor_ref         0.1108
_refine_ls_wR_factor_gt          0.1089
_refine_ls_goodness_of_fit_ref   1.158
_refine_ls_restrained_S_all      1.158
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.05044(2) 0.29901(4) 0.00166(3) 0.01200(9) Uani 1 1 d . . . . .
Cl1 Cl 0.10825(2) 0.29880(8) 0.00900(5) 0.01878(17) Uani 1 1 d . . . . .
P2 P 0.04071(2) 0.49115(8) -0.03939(5) 0.01457(17) Uani 1 1 d . . . . .
P3 P 0.04263(2) 0.14291(8) -0.08021(5) 0.01383(17) Uani 1 1 d . . . . .
P1 P 0.04067(2) 0.25940(8) 0.12213(5) 0.01207(16) Uani 1 1 d . . . . .
Si1 Si -0.00888(2) 0.29631(8) -0.00023(6) 0.01133(16) Uani 1 1 d . . . . .
N1 N 0.10148(9) 0.2095(3) 0.2378(2) 0.0245(8) Uani 1 1 d . . . . .
N3 N 0.10941(9) 0.0181(3) -0.15059(19) 0.0227(7) Uani 1 1 d . . . . .
C16 C -0.00410(9) 0.2499(3) 0.1506(2) 0.0123(6) Uani 1 1 d . . . . .
C12 C -0.06302(10) 0.2669(4) 0.1133(2) 0.0184(7) Uani 1 1 d . . . . .
H12 H -0.0794 0.2820 0.0772 0.022 Uiso 1 1 calc R U . . .
C11 C -0.02795(9) 0.2705(3) 0.0949(2) 0.0125(6) Uani 1 1 d . . . . .
C112 C 0.09649(10) 0.3342(4) 0.2109(2) 0.0210(8) Uani 1 1 d . . . . .
H11A H 0.1104 0.3465 0.1672 0.025 Uiso 1 1 calc R U . . .
H11B H 0.1043 0.3907 0.2482 0.025 Uiso 1 1 calc R U . . .
N2 N 0.10805(9) 0.6516(3) -0.0676(3) 0.0307(9) Uani 1 1 d . . . . .
C111 C 0.05937(9) 0.3608(4) 0.1925(2) 0.0161(7) Uani 1 1 d . . . . .
H11C H 0.0577 0.4437 0.1752 0.019 Uiso 1 1 calc R U . . .
H11D H 0.0459 0.3544 0.2372 0.019 Uiso 1 1 calc R U . . .
C21 C -0.00421(10) 0.5336(3) -0.0535(2) 0.0166(7) Uani 1 1 d . . . . .
C15 C -0.01469(10) 0.2259(3) 0.2231(2) 0.0164(7) Uani 1 1 d . . . . .
H15 H 0.0016 0.2148 0.2600 0.020 Uiso 1 1 calc R U . . .
C114 C 0.05859(10) 0.1141(3) 0.1552(2) 0.0170(7) Uani 1 1 d . . . . .
H11E H 0.0450 0.0862 0.1967 0.020 Uiso 1 1 calc R U . . .
H11F H 0.0565 0.0544 0.1163 0.020 Uiso 1 1 calc R U . . .
C36 C -0.02632(9) 0.1712(3) -0.06049(19) 0.0131(6) Uani 1 1 d . . . . .
C314 C 0.06111(10) 0.1594(4) -0.1736(2) 0.0182(7) Uani 1 1 d . . . . .
C24 C -0.07349(11) 0.5791(4) -0.0724(3) 0.0281(9) Uani 1 1 d . . . . .
H24 H -0.0968 0.5945 -0.0786 0.034 Uiso 1 1 calc R U . . .
C13 C -0.07336(10) 0.2413(4) 0.1847(2) 0.0201(8) Uani 1 1 d . . . . .
H13 H -0.0966 0.2391 0.1960 0.024 Uiso 1 1 calc R U . . .
C35 C -0.06121(10) 0.1424(4) -0.0713(2) 0.0185(7) Uani 1 1 d . . . . .
H35 H -0.0780 0.1878 -0.0476 0.022 Uiso 1 1 calc R U . . .
C14 C -0.04927(10) 0.2188(4) 0.2396(2) 0.0184(7) Uani 1 1 d . . . . .
H14 H -0.0564 0.1992 0.2870 0.022 Uiso 1 1 calc R U . . .
C31 C -0.00176(10) 0.1008(3) -0.0975(2) 0.0150(7) Uani 1 1 d . . . . .
C214 C 0.06150(11) 0.5320(4) -0.1270(2) 0.0230(8) Uani 1 1 d . . . . .
H21A H 0.0578 0.4674 -0.1623 0.028 Uiso 1 1 calc R U . . .
H21B H 0.0508 0.6048 -0.1463 0.028 Uiso 1 1 calc R U . . .
C34 C -0.07068(10) 0.0477(4) -0.1166(2) 0.0199(7) Uani 1 1 d . . . . .
H34 H -0.0938 0.0294 -0.1227 0.024 Uiso 1 1 calc R U . . .
C311 C 0.06243(11) -0.0054(3) -0.0582(2) 0.0201(8) Uani 1 1 d . . . . .
C26 C -0.02786(9) 0.4426(3) -0.03676(19) 0.0147(6) Uani 1 1 d . . . . .
C32 C -0.01158(10) 0.0057(4) -0.1437(2) 0.0194(7) Uani 1 1 d . . . . .
H32 H 0.0050 -0.0398 -0.1679 0.023 Uiso 1 1 calc R U . . .
C113 C 0.09609(11) 0.1221(4) 0.1787(2) 0.0231(8) Uani 1 1 d . . . . .
H11G H 0.1037 0.0429 0.1951 0.028 Uiso 1 1 calc R U . . .
H11H H 0.1099 0.1451 0.1366 0.028 Uiso 1 1 calc R U . . .
C312 C 0.10113(11) -0.0057(4) -0.0729(2) 0.0235(8) Uani 1 1 d . . . . .
C313 C 0.09998(11) 0.1412(4) -0.1719(2) 0.0219(8) Uani 1 1 d . . . . .
C211 C 0.05825(10) 0.6173(3) 0.0153(2) 0.0218(8) Uani 1 1 d . . . . .
H21C H 0.0480 0.6926 -0.0011 0.026 Uiso 1 1 calc R U . . .
H21D H 0.0522 0.6058 0.0667 0.026 Uiso 1 1 calc R U . . .
C213 C 0.09983(11) 0.5537(4) -0.1186(3) 0.0275(9) Uani 1 1 d . . . . .
H21E H 0.1106 0.4798 -0.1014 0.033 Uiso 1 1 calc R U . . .
H21F H 0.1094 0.5728 -0.1666 0.033 Uiso 1 1 calc R U . . .
C25 C -0.06306(10) 0.4675(4) -0.0474(2) 0.0205(8) Uani 1 1 d . . . . .
H25 H -0.0793 0.4080 -0.0373 0.025 Uiso 1 1 calc R U . . .
C33 C -0.04600(11) -0.0209(4) -0.1534(2) 0.0205(8) Uani 1 1 d . . . . .
H33 H -0.0526 -0.0841 -0.1842 0.025 Uiso 1 1 calc R U . . .
C23 C -0.04998(12) 0.6686(4) -0.0887(3) 0.0287(9) Uani 1 1 d . . . . .
H23 H -0.0574 0.7435 -0.1059 0.034 Uiso 1 1 calc R U . . .
C22 C -0.01506(11) 0.6465(4) -0.0791(3) 0.0250(8) Uani 1 1 d . . . . .
H22 H 0.0009 0.7065 -0.0898 0.030 Uiso 1 1 calc R U . . .
C1N3 C 0.14640(12) 0.0005(5) -0.1616(3) 0.0329(10) Uani 1 1 d . . . . .
H1N1 H 0.1526 -0.0803 -0.1474 0.049 Uiso 1 1 calc R U . . .
H1N2 H 0.1589 0.0577 -0.1321 0.049 Uiso 1 1 calc R U . . .
H1N3 H 0.1519 0.0126 -0.2127 0.049 Uiso 1 1 calc R U . . .
C1N2 C 0.14522(12) 0.6714(5) -0.0685(4) 0.0445(14) Uani 1 1 d . . . . .
H1N4 H 0.1509 0.7359 -0.0352 0.067 Uiso 1 1 calc R U . . .
H1N5 H 0.1524 0.6926 -0.1175 0.067 Uiso 1 1 calc R U . . .
H1N6 H 0.1567 0.5986 -0.0534 0.067 Uiso 1 1 calc R U . . .
C212 C 0.09736(11) 0.6263(4) 0.0084(3) 0.0269(9) Uani 1 1 d . . . . .
H21G H 0.1057 0.6903 0.0404 0.032 Uiso 1 1 calc R U . . .
H21H H 0.1076 0.5508 0.0245 0.032 Uiso 1 1 calc R U . . .
C1N1 C 0.13618(13) 0.1972(6) 0.2671(4) 0.0448(14) Uani 1 1 d . . . . .
H1N7 H 0.1395 0.2547 0.3062 0.067 Uiso 1 1 calc R U . . .
H1N8 H 0.1525 0.2122 0.2286 0.067 Uiso 1 1 calc R U . . .
H1N9 H 0.1393 0.1167 0.2859 0.067 Uiso 1 1 calc R U . . .
Fe2 Fe 0.30111(2) 1.24256(4) -0.00186(3) 0.01293(9) Uani 1 1 d . . . . .
Cl2 Cl 0.35839(2) 1.22021(8) -0.00863(5) 0.01775(17) Uani 1 1 d . . . . .
P4 P 0.29053(2) 1.23388(8) -0.12439(5) 0.01200(16) Uani 1 1 d . . . . .
P5 P 0.28728(2) 1.07911(9) 0.06941(5) 0.01474(17) Uani 1 1 d . . . . .
P6 P 0.29707(2) 1.43004(9) 0.05179(5) 0.01504(18) Uani 1 1 d . . . . .
Si2 Si 0.24238(2) 1.26189(8) -0.00023(6) 0.01342(17) Uani 1 1 d . . . . .
N4 N 0.35164(9) 1.2015(3) -0.2414(2) 0.0215(7) Uani 1 1 d . . . . .
N6 N 0.36705(9) 1.5756(4) 0.0773(2) 0.0288(8) Uani 1 1 d . . . . .
N5 N 0.34997(9) 0.9370(3) 0.1426(2) 0.0230(7) Uani 1 1 d . . . . .
C46 C 0.22338(9) 1.2831(3) -0.0949(2) 0.0138(6) Uani 1 1 d . . . . .
C56 C 0.24164(10) 1.0446(4) 0.0771(2) 0.0177(7) Uani 1 1 d . . . . .
C141 C 0.30447(10) 1.0973(3) -0.1743(2) 0.0172(7) Uani 1 1 d . . . . .
H14A H 0.3000 1.0269 -0.1438 0.021 Uiso 1 1 calc R U . . .
H14B H 0.2908 1.0893 -0.2188 0.021 Uiso 1 1 calc R U . . .
C45 C 0.18959(10) 1.3167(4) -0.1132(2) 0.0181(7) Uani 1 1 d . . . . .
H45 H 0.1743 1.3376 -0.0760 0.022 Uiso 1 1 calc R U . . .
C51 C 0.21994(9) 1.1257(3) 0.0400(2) 0.0149(6) Uani 1 1 d . . . . .
C152 C 0.34150(10) 1.0588(4) 0.1683(2) 0.0201(8) Uani 1 1 d . . . . .
H15A H 0.3535 1.1179 0.1382 0.024 Uiso 1 1 calc R U . . .
H15B H 0.3493 1.0683 0.2188 0.024 Uiso 1 1 calc R U . . .
C144 C 0.31288(10) 1.3490(3) -0.1814(2) 0.0173(7) Uani 1 1 d . . . . .
H14C H 0.3002 1.3603 -0.2269 0.021 Uiso 1 1 calc R U . . .
H14D H 0.3128 1.4256 -0.1553 0.021 Uiso 1 1 calc R U . . .
C65 C 0.19347(10) 1.4214(4) 0.0755(2) 0.0220(8) Uani 1 1 d . . . . .
H65 H 0.1760 1.3674 0.0634 0.026 Uiso 1 1 calc R U . . .
C151 C 0.30302(10) 1.0826(4) 0.1645(2) 0.0183(7) Uani 1 1 d . . . . .
H15C H 0.2981 1.1612 0.1859 0.022 Uiso 1 1 calc R U . . .
H15D H 0.2910 1.0218 0.1932 0.022 Uiso 1 1 calc R U . . .
C41 C 0.24614(10) 1.2569(3) -0.1524(2) 0.0145(7) Uani 1 1 d . . . . .
C52 C 0.18472(10) 1.1013(4) 0.0378(2) 0.0182(7) Uani 1 1 d . . . . .
H52 H 0.1702 1.1520 0.0113 0.022 Uiso 1 1 calc R U . . .
C42 C 0.23491(11) 1.2559(4) -0.2254(2) 0.0189(7) Uani 1 1 d . . . . .
H42 H 0.2501 1.2352 -0.2629 0.023 Uiso 1 1 calc R U . . .
C53 C 0.17136(10) 1.0026(4) 0.0746(2) 0.0219(8) Uani 1 1 d . . . . .
H53 H 0.1479 0.9880 0.0731 0.026 Uiso 1 1 calc R U . . .
C162 C 0.35969(10) 1.4698(4) 0.1234(2) 0.0255(9) Uani 1 1 d . . . . .
H16A H 0.3716 1.4784 0.1701 0.031 Uiso 1 1 calc R U . . .
H16B H 0.3684 1.3977 0.0993 0.031 Uiso 1 1 calc R U . . .
C142 C 0.34218(10) 1.0984(4) -0.1953(2) 0.0214(8) Uani 1 1 d . . . . .
H14E H 0.3559 1.1001 -0.1507 0.026 Uiso 1 1 calc R U . . .
H14F H 0.3475 1.0241 -0.2214 0.026 Uiso 1 1 calc R U . . .
C161 C 0.32126(10) 1.4537(4) 0.1381(2) 0.0218(8) Uani 1 1 d . . . . .
H16C H 0.3125 1.5251 0.1630 0.026 Uiso 1 1 calc R U . . .
H16D H 0.3178 1.3847 0.1703 0.026 Uiso 1 1 calc R U . . .
C64 C 0.18600(11) 1.5280(4) 0.1125(2) 0.0244(8) Uani 1 1 d . . . . .
H64 H 0.1634 1.5450 0.1256 0.029 Uiso 1 1 calc R U . . .
C44 C 0.17896(10) 1.3191(4) -0.1856(2) 0.0204(8) Uani 1 1 d . . . . .
H44 H 0.1567 1.3432 -0.1968 0.024 Uiso 1 1 calc R U . . .
C61 C 0.25366(10) 1.4766(4) 0.0759(2) 0.0177(7) Uani 1 1 d . . . . .
C66 C 0.22776(10) 1.3955(4) 0.0564(2) 0.0171(7) Uani 1 1 d . . . . .
C55 C 0.22779(11) 0.9450(4) 0.1152(3) 0.0262(9) Uani 1 1 d . . . . .
H55 H 0.2421 0.8929 0.1413 0.031 Uiso 1 1 calc R U . . .
C164 C 0.31461(10) 1.5614(3) 0.0019(3) 0.0224(7) Uani 1 1 d . . . . .
H16E H 0.3067 1.5593 -0.0488 0.027 Uiso 1 1 calc R U . . .
H16F H 0.3061 1.6354 0.0242 0.027 Uiso 1 1 calc R U . . .
C62 C 0.24566(10) 1.5844(4) 0.1118(2) 0.0219(8) Uani 1 1 d . . . . .
H62 H 0.2629 1.6394 0.1235 0.026 Uiso 1 1 calc R U . . .
C143 C 0.34950(10) 1.3156(4) -0.1999(2) 0.0196(7) Uani 1 1 d . . . . .
H14G H 0.3597 1.3801 -0.2288 0.024 Uiso 1 1 calc R U . . .
H14H H 0.3626 1.3078 -0.1547 0.024 Uiso 1 1 calc R U . . .
C153 C 0.34378(10) 0.9213(4) 0.0630(2) 0.0225(8) Uani 1 1 d . . . . .
H15E H 0.3523 0.8425 0.0479 0.027 Uiso 1 1 calc R U . . .
H15F H 0.3566 0.9824 0.0361 0.027 Uiso 1 1 calc R U . . .
C54 C 0.19260(11) 0.9250(4) 0.1138(3) 0.0264(9) Uani 1 1 d . . . . .
H54 H 0.1833 0.8595 0.1392 0.032 Uiso 1 1 calc R U . . .
C43 C 0.20126(11) 1.2857(4) -0.2423(2) 0.0203(8) Uani 1 1 d . . . . .
H43 H 0.1936 1.2834 -0.2909 0.024 Uiso 1 1 calc R U . . .
C154 C 0.30580(10) 0.9314(3) 0.0428(2) 0.0206(7) Uani 1 1 d . . . . .
H15G H 0.2932 0.8671 0.0672 0.025 Uiso 1 1 calc R U . . .
H15H H 0.3032 0.9204 -0.0100 0.025 Uiso 1 1 calc R U . . .
C163 C 0.35403(11) 1.5622(4) 0.0032(3) 0.0289(9) Uani 1 1 d . . . . .
H16G H 0.3625 1.4871 -0.0177 0.035 Uiso 1 1 calc R U . . .
H16H H 0.3624 1.6283 -0.0270 0.035 Uiso 1 1 calc R U . . .
C63 C 0.21180(11) 1.6097(4) 0.1303(2) 0.0255(9) Uani 1 1 d . . . . .
H63 H 0.2064 1.6814 0.1545 0.031 Uiso 1 1 calc R U . . .
C1N6 C 0.40442(12) 1.5936(5) 0.0744(4) 0.0443(14) Uani 1 1 d . . . . .
H1NX H 0.4095 1.6632 0.0446 0.067 Uiso 1 1 calc R U . . .
H1NY H 0.4151 1.5233 0.0534 0.067 Uiso 1 1 calc R U . . .
H1NZ H 0.4130 1.6061 0.1234 0.067 Uiso 1 1 calc R U . . .
C1N5 C 0.38597(10) 0.9104(5) 0.1582(3) 0.0321(10) Uani 1 1 d . . . . .
H1NA H 0.3914 0.8305 0.1410 0.048 Uiso 1 1 calc R U . . .
H1NB H 0.3899 0.9149 0.2104 0.048 Uiso 1 1 calc R U . . .
H1NC H 0.4003 0.9685 0.1335 0.048 Uiso 1 1 calc R U . . .
C1N4 C 0.38716(12) 1.1842(5) -0.2676(3) 0.0353(11) Uani 1 1 d . . . . .
H1ND H 0.3936 1.2511 -0.2984 0.053 Uiso 1 1 calc R U . . .
H1NE H 0.3886 1.1103 -0.2954 0.053 Uiso 1 1 calc R U . . .
H1NF H 0.4024 1.1798 -0.2261 0.053 Uiso 1 1 calc R U . . .
C4S1 C 0.02461(11) 0.3472(5) -0.3711(3) 0.0358(12) Uani 1 1 d . . . . .
H4S1 H 0.0390 0.3732 -0.4089 0.043 Uiso 1 1 calc R U . . .
C3S1 C 0.01734(14) 0.4220(5) -0.3135(3) 0.0393(12) Uani 1 1 d . . . . .
H3S1 H 0.0273 0.4985 -0.3117 0.047 Uiso 1 1 calc R U . . .
C5S1 C 0.01065(16) 0.2335(5) -0.3730(4) 0.0465(15) Uani 1 1 d . . . . .
H5S1 H 0.0158 0.1814 -0.4118 0.056 Uiso 1 1 calc R U . . .
C6S1 C -0.01122(16) 0.1959(5) -0.3173(4) 0.055(2) Uani 1 1 d . . . . .
H6S1 H -0.0208 0.1188 -0.3186 0.066 Uiso 1 1 calc R U . . .
C2S1 C -0.00458(15) 0.3863(6) -0.2578(3) 0.0447(14) Uani 1 1 d . . . . .
H2S1 H -0.0097 0.4388 -0.2192 0.054 Uiso 1 1 calc R U . . .
C1S1 C -0.01863(13) 0.2735(7) -0.2599(4) 0.0515(19) Uani 1 1 d . . . . .
H1S1 H -0.0333 0.2486 -0.2224 0.062 Uiso 1 1 calc R U . . .
C4S2 C 0.25973(16) 0.6980(7) -0.2131(4) 0.0555(18) Uani 1 1 d . . . . .
H4S2 H 0.2710 0.6579 -0.2512 0.067 Uiso 1 1 calc R U . . .
C6S2 C 0.23726(15) 0.8804(6) -0.1620(5) 0.0594(19) Uani 1 1 d . . . . .
H6S2 H 0.2323 0.9625 -0.1662 0.071 Uiso 1 1 calc R U . . .
C5S2 C 0.25386(17) 0.8207(7) -0.2185(4) 0.0572(18) Uani 1 1 d . . . . .
H5S2 H 0.2610 0.8632 -0.2599 0.069 Uiso 1 1 calc R U . . .
C3S2 C 0.24918(18) 0.6341(7) -0.1523(5) 0.067(2) Uani 1 1 d . . . . .
H3S2 H 0.2523 0.5507 -0.1498 0.081 Uiso 1 1 calc R U . . .
C2S2 C 0.23373(15) 0.6967(8) -0.0942(4) 0.062(2) Uani 1 1 d . . . . .
H2S2 H 0.2273 0.6557 -0.0516 0.074 Uiso 1 1 calc R U . . .
C1S2 C 0.22813(15) 0.8189(7) -0.1003(4) 0.0580(18) Uani 1 1 d . . . . .
H1S2 H 0.2179 0.8603 -0.0615 0.070 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 Cl1 2.2564(10) . ?
Fe1 P1 2.2618(11) . ?
Fe1 P2 2.2801(10) . ?
Fe1 P3 2.2958(11) . ?
Fe1 Si1 2.3116(10) . ?
P2 C21 1.830(4) . ?
P2 C214 1.840(4) . ?
P2 C211 1.841(4) . ?
P3 C31 1.818(4) . ?
P3 C314 1.851(4) . ?
P3 C311 1.854(4) . ?
P1 C16 1.822(4) . ?
P1 C111 1.848(4) . ?
P1 C114 1.849(4) . ?
Si1 C36 1.889(4) . ?
Si1 C26 1.896(4) . ?
Si1 C11 1.900(4) . ?
N1 C113 1.458(6) . ?
N1 C1N1 1.459(6) . ?
N1 C112 1.474(5) . ?
N3 C313 1.460(6) . ?
N3 C1N3 1.468(6) . ?
N3 C312 1.470(6) . ?
C16 C11 1.392(5) . ?
C16 C15 1.405(5) . ?
C12 C13 1.386(5) . ?
C12 C11 1.407(5) . ?
C112 C111 1.513(5) . ?
N2 C213 1.458(6) . ?
N2 C1N2 1.465(6) . ?
N2 C212 1.467(6) . ?
C21 C22 1.396(5) . ?
C21 C26 1.397(5) . ?
C15 C14 1.382(6) . ?
C114 C113 1.525(6) . ?
C36 C31 1.404(5) . ?
C36 C35 1.409(5) . ?
C314 C313 1.528(6) . ?
C24 C25 1.375(6) . ?
C24 C23 1.379(6) . ?
C13 C14 1.391(6) . ?
C35 C34 1.382(5) . ?
C31 C32 1.397(5) . ?
C214 C213 1.520(6) . ?
C34 C33 1.394(6) . ?
C311 C312 1.531(6) . ?
C26 C25 1.412(5) . ?
C32 C33 1.384(6) . ?
C211 C212 1.532(6) . ?
C23 C22 1.393(6) . ?
Fe2 Cl2 2.2487(10) . ?
Fe2 P4 2.2637(11) . ?
Fe2 P5 2.2848(11) . ?
Fe2 P6 2.2930(11) . ?
Fe2 Si2 2.2986(11) . ?
P4 C41 1.820(4) . ?
P4 C141 1.841(4) . ?
P4 C144 1.857(4) . ?
P5 C56 1.824(4) . ?
P5 C151 1.832(4) . ?
P5 C154 1.848(4) . ?
P6 C61 1.821(4) . ?
P6 C164 1.842(4) . ?
P6 C161 1.846(4) . ?
Si2 C46 1.885(4) . ?
Si2 C66 1.886(4) . ?
Si2 C51 1.886(4) . ?
N4 C142 1.460(6) . ?
N4 C143 1.470(5) . ?
N4 C1N4 1.476(5) . ?
N6 C163 1.444(7) . ?
N6 C162 1.466(6) . ?
N6 C1N6 1.471(6) . ?
N5 C1N5 1.460(5) . ?
N5 C152 1.461(6) . ?
N5 C153 1.476(6) . ?
C46 C41 1.399(5) . ?
C46 C45 1.408(5) . ?
C56 C51 1.404(5) . ?
C56 C55 1.407(5) . ?
C141 C142 1.518(5) . ?
C45 C44 1.378(5) . ?
C51 C52 1.399(5) . ?
C152 C151 1.524(5) . ?
C144 C143 1.512(6) . ?
C65 C64 1.386(6) . ?
C65 C66 1.410(5) . ?
C41 C42 1.396(5) . ?
C52 C53 1.380(6) . ?
C42 C43 1.386(6) . ?
C53 C54 1.388(6) . ?
C162 C161 1.531(6) . ?
C64 C63 1.388(6) . ?
C44 C43 1.397(6) . ?
C61 C62 1.394(5) . ?
C61 C66 1.394(5) . ?
C55 C54 1.389(6) . ?
C164 C163 1.536(6) . ?
C62 C63 1.389(6) . ?
C153 C154 1.529(6) . ?
C4S1 C3S1 1.362(8) . ?
C4S1 C5S1 1.369(8) . ?
C3S1 C2S1 1.382(8) . ?
C5S1 C6S1 1.386(10) . ?
C6S1 C1S1 1.379(11) . ?
C2S1 C1S1 1.361(10) . ?
C4S2 C3S2 1.373(11) . ?
C4S2 C5S2 1.378(11) . ?
C6S2 C1S2 1.357(11) . ?
C6S2 C5S2 1.379(11) . ?
C3S2 C2S2 1.397(11) . ?
C2S2 C1S2 1.371(11) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Fe1 P1 96.35(4) . . ?
Cl1 Fe1 P2 100.73(4) . . ?
P1 Fe1 P2 117.89(4) . . ?
Cl1 Fe1 P3 99.77(4) . . ?
P1 Fe1 P3 117.27(4) . . ?
P2 Fe1 P3 117.71(4) . . ?
Cl1 Fe1 Si1 177.35(4) . . ?
P1 Fe1 Si1 81.01(4) . . ?
P2 Fe1 Si1 80.85(4) . . ?
P3 Fe1 Si1 81.27(4) . . ?
C21 P2 C214 103.75(18) . . ?
C21 P2 C211 103.67(18) . . ?
C214 P2 C211 96.7(2) . . ?
C21 P2 Fe1 116.29(13) . . ?
C214 P2 Fe1 115.93(14) . . ?
C211 P2 Fe1 117.75(14) . . ?
C31 P3 C314 103.72(18) . . ?
C31 P3 C311 101.96(18) . . ?
C314 P3 C311 97.04(18) . . ?
C31 P3 Fe1 115.46(12) . . ?
C314 P3 Fe1 117.86(14) . . ?
C311 P3 Fe1 117.93(13) . . ?
C16 P1 C111 102.50(17) . . ?
C16 P1 C114 102.68(17) . . ?
C111 P1 C114 98.74(17) . . ?
C16 P1 Fe1 116.49(12) . . ?
C111 P1 Fe1 118.99(13) . . ?
C114 P1 Fe1 114.70(13) . . ?
C36 Si1 C26 106.29(16) . . ?
C36 Si1 C11 105.99(16) . . ?
C26 Si1 C11 107.02(16) . . ?
C36 Si1 Fe1 112.20(12) . . ?
C26 Si1 Fe1 112.59(12) . . ?
C11 Si1 Fe1 112.29(12) . . ?
C113 N1 C1N1 109.9(4) . . ?
C113 N1 C112 110.8(3) . . ?
C1N1 N1 C112 109.3(4) . . ?
C313 N3 C1N3 109.5(4) . . ?
C313 N3 C312 111.4(3) . . ?
C1N3 N3 C312 108.8(3) . . ?
C11 C16 C15 121.0(3) . . ?
C11 C16 P1 115.1(3) . . ?
C15 C16 P1 123.9(3) . . ?
C13 C12 C11 120.7(3) . . ?
C16 C11 C12 118.1(3) . . ?
C16 C11 Si1 115.0(3) . . ?
C12 C11 Si1 126.9(3) . . ?
N1 C112 C111 112.4(3) . . ?
C213 N2 C1N2 108.7(4) . . ?
C213 N2 C212 113.2(3) . . ?
C1N2 N2 C212 108.6(4) . . ?
C112 C111 P1 114.3(3) . . ?
C22 C21 C26 121.0(4) . . ?
C22 C21 P2 124.4(3) . . ?
C26 C21 P2 114.6(3) . . ?
C14 C15 C16 120.0(4) . . ?
C113 C114 P1 113.7(3) . . ?
C31 C36 C35 117.8(3) . . ?
C31 C36 Si1 115.9(3) . . ?
C35 C36 Si1 126.3(3) . . ?
C313 C314 P3 110.8(3) . . ?
C25 C24 C23 121.1(4) . . ?
C12 C13 C14 120.6(4) . . ?
C34 C35 C36 120.7(4) . . ?
C15 C14 C13 119.5(3) . . ?
C32 C31 C36 121.1(3) . . ?
C32 C31 P3 123.8(3) . . ?
C36 C31 P3 115.1(3) . . ?
C213 C214 P2 112.6(3) . . ?
C35 C34 C33 120.8(4) . . ?
C312 C311 P3 112.0(3) . . ?
C21 C26 C25 118.1(3) . . ?
C21 C26 Si1 115.6(3) . . ?
C25 C26 Si1 126.3(3) . . ?
C33 C32 C31 120.1(4) . . ?
N1 C113 C114 112.5(3) . . ?
N3 C312 C311 112.5(3) . . ?
N3 C313 C314 112.2(4) . . ?
C212 C211 P2 112.0(3) . . ?
N2 C213 C214 113.3(4) . . ?
C24 C25 C26 120.4(4) . . ?
C32 C33 C34 119.5(4) . . ?
C24 C23 C22 119.8(4) . . ?
C23 C22 C21 119.6(4) . . ?
N2 C212 C211 111.8(4) . . ?
Cl2 Fe2 P4 97.04(4) . . ?
Cl2 Fe2 P5 100.28(4) . . ?
P4 Fe2 P5 118.66(4) . . ?
Cl2 Fe2 P6 100.98(4) . . ?
P4 Fe2 P6 116.29(4) . . ?
P5 Fe2 P6 117.15(4) . . ?
Cl2 Fe2 Si2 177.41(5) . . ?
P4 Fe2 Si2 80.51(4) . . ?
P5 Fe2 Si2 80.28(4) . . ?
P6 Fe2 Si2 80.92(4) . . ?
C41 P4 C141 104.92(18) . . ?
C41 P4 C144 101.22(18) . . ?
C141 P4 C144 98.50(17) . . ?
C41 P4 Fe2 116.18(13) . . ?
C141 P4 Fe2 117.67(13) . . ?
C144 P4 Fe2 115.69(13) . . ?
C56 P5 C151 104.99(18) . . ?
C56 P5 C154 102.50(18) . . ?
C151 P5 C154 97.72(19) . . ?
C56 P5 Fe2 116.00(12) . . ?
C151 P5 Fe2 115.96(14) . . ?
C154 P5 Fe2 117.18(14) . . ?
C61 P6 C164 103.92(18) . . ?
C61 P6 C161 103.33(18) . . ?
C164 P6 C161 96.7(2) . . ?
C61 P6 Fe2 114.86(13) . . ?
C164 P6 Fe2 118.46(14) . . ?
C161 P6 Fe2 116.93(14) . . ?
C46 Si2 C66 106.30(16) . . ?
C46 Si2 C51 105.64(16) . . ?
C66 Si2 C51 105.84(17) . . ?
C46 Si2 Fe2 113.00(12) . . ?
C66 Si2 Fe2 112.36(13) . . ?
C51 Si2 Fe2 113.10(12) . . ?
C142 N4 C143 111.1(3) . . ?
C142 N4 C1N4 108.7(4) . . ?
C143 N4 C1N4 109.2(3) . . ?
C163 N6 C162 112.4(3) . . ?
C163 N6 C1N6 109.2(4) . . ?
C162 N6 C1N6 108.8(4) . . ?
C1N5 N5 C152 109.9(4) . . ?
C1N5 N5 C153 108.9(3) . . ?
C152 N5 C153 112.6(3) . . ?
C41 C46 C45 118.1(3) . . ?
C41 C46 Si2 113.9(3) . . ?
C45 C46 Si2 127.9(3) . . ?
C51 C56 C55 120.2(4) . . ?
C51 C56 P5 114.7(3) . . ?
C55 C56 P5 125.1(3) . . ?
C142 C141 P4 113.7(3) . . ?
C44 C45 C46 120.7(4) . . ?
C52 C51 C56 118.8(3) . . ?
C52 C51 Si2 126.7(3) . . ?
C56 C51 Si2 114.5(3) . . ?
N5 C152 C151 111.5(3) . . ?
C143 C144 P4 113.5(3) . . ?
C64 C65 C66 119.4(4) . . ?
C152 C151 P5 111.6(3) . . ?
C42 C41 C46 120.7(3) . . ?
C42 C41 P4 124.2(3) . . ?
C46 C41 P4 115.0(3) . . ?
C53 C52 C51 120.5(3) . . ?
C43 C42 C41 120.4(4) . . ?
C52 C53 C54 120.7(4) . . ?
N6 C162 C161 112.5(4) . . ?
N4 C142 C141 113.2(3) . . ?
C162 C161 P6 111.6(3) . . ?
C65 C64 C63 120.8(4) . . ?
C45 C44 C43 120.7(4) . . ?
C62 C61 C66 120.4(4) . . ?
C62 C61 P6 124.1(3) . . ?
C66 C61 P6 115.5(3) . . ?
C61 C66 C65 119.6(4) . . ?
C61 C66 Si2 114.9(3) . . ?
C65 C66 Si2 125.4(3) . . ?
C54 C55 C56 119.6(4) . . ?
C163 C164 P6 111.6(3) . . ?
C63 C62 C61 119.8(4) . . ?
N4 C143 C144 112.1(3) . . ?
N5 C153 C154 112.6(3) . . ?
C53 C54 C55 120.0(4) . . ?
C42 C43 C44 119.2(4) . . ?
C153 C154 P5 112.3(3) . . ?
N6 C163 C164 111.5(4) . . ?
C64 C63 C62 120.1(4) . . ?
C3S1 C4S1 C5S1 119.6(5) . . ?
C4S1 C3S1 C2S1 121.2(5) . . ?
C4S1 C5S1 C6S1 120.0(6) . . ?
C1S1 C6S1 C5S1 119.6(5) . . ?
C1S1 C2S1 C3S1 119.3(6) . . ?
C2S1 C1S1 C6S1 120.4(5) . . ?
C3S2 C4S2 C5S2 120.8(7) . . ?
C1S2 C6S2 C5S2 119.8(7) . . ?
C4S2 C5S2 C6S2 119.7(7) . . ?
C4S2 C3S2 C2S2 118.8(7) . . ?
C1S2 C2S2 C3S2 119.6(7) . . ?
C6S2 C1S2 C2S2 121.2(7) . . ?

_refine_diff_density_max         0.740
_refine_diff_density_min         -0.540
_refine_diff_density_rms         0.087

_shelxl_version_number           2013-3


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: benzene, pentane'
_chemical_properties_physical    ', Air-sensitive,Moisture-sensitive'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_a14107_final
_database_code_depnum_ccdc_archive 'CCDC 1511363'
_audit_update_record             
;
2016-10-24 deposited with the CCDC.
2016-12-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        '[SiP(NMe)3]FeN2'
_chemical_name_common            "Compound 2'"
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C33 H45 Cl0 Fe N5 P3 Si'
_chemical_formula_weight         688.59

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   10.6457(5)
_cell_length_b                   19.2443(9)
_cell_length_c                   16.2208(8)
_cell_angle_alpha                90
_cell_angle_beta                 91.270(3)
_cell_angle_gamma                90
_cell_volume                     3322.3(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9681
_cell_measurement_theta_min      2.19
_cell_measurement_theta_max      27.94

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.377
_exptl_crystal_F_000             1452
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.666
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6426
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            126704
_diffrn_reflns_av_unetI/netI     0.0342
_diffrn_reflns_av_R_equivalents  0.0531
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.256
_diffrn_reflns_theta_max         28.343
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             16433
_reflns_number_gt                15438
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.943
_reflns_Friedel_fraction_max     0.991
_reflns_Friedel_fraction_full    1.000

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0587P)²+3.1175P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.027(16)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         16433
_refine_ls_number_parameters     776
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0501
_refine_ls_R_factor_gt           0.0461
_refine_ls_wR_factor_ref         0.1145
_refine_ls_wR_factor_gt          0.1121
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_restrained_S_all      1.100
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe2 Fe 0.54699(6) 0.98583(3) 0.97638(4) 0.01832(14) Uani 1 1 d . . . . .
Fe1 Fe 0.06810(6) 0.00187(3) 0.52576(4) 0.02128(15) Uani 1 1 d . . . . .
P3 P 0.11937(10) -0.10723(5) 0.49704(7) 0.0150(2) Uani 1 1 d . . . . .
P5 P 0.50018(10) 0.92714(6) 1.08966(7) 0.0181(2) Uani 1 1 d . . . . .
P4 P 0.60825(10) 0.91949(6) 0.87122(7) 0.0166(2) Uani 1 1 d . . . . .
P6 P 0.59556(11) 1.09471(6) 1.00734(7) 0.0170(2) Uani 1 1 d . . . . .
P1 P 0.13311(12) 0.07220(6) 0.62782(7) 0.0207(2) Uani 1 1 d . . . . .
Si2 Si 0.74850(11) 0.96653(6) 1.02222(7) 0.0151(2) Uani 1 1 d . . . . .
P2 P 0.00976(10) 0.05939(6) 0.41148(8) 0.0197(2) Uani 1 1 d . . . . .
Si1 Si 0.26490(11) 0.02272(6) 0.47969(7) 0.0164(2) Uani 1 1 d . . . . .
N3 N -0.0971(4) -0.22078(19) 0.5207(2) 0.0184(7) Uani 1 1 d . . . . .
N6 N 0.3804(4) 1.2105(2) 0.9837(3) 0.0226(8) Uani 1 1 d . . . . .
C25 C 0.3643(4) 0.1097(2) 0.3463(3) 0.0173(8) Uani 1 1 d . . . . .
H25 H 0.4467 0.0978 0.3649 0.021 Uiso 1 1 calc R U . . .
N2 N -0.2877(4) 0.0715(2) 0.3613(3) 0.0300(9) Uani 1 1 d . . . . .
C26 C 0.2601(4) 0.0802(2) 0.3844(3) 0.0176(8) Uani 1 1 d . . . . .
N01 N -0.0949(5) -0.0128(2) 0.5622(3) 0.0301(9) Uani 1 1 d . . . . .
C31 C 0.2811(4) -0.1205(2) 0.4646(3) 0.0161(8) Uani 1 1 d . . . . .
C22 C 0.1229(4) 0.1427(2) 0.2882(3) 0.0215(9) Uani 1 1 d . . . . .
H22 H 0.0407 0.1527 0.2675 0.026 Uiso 1 1 calc R U . . .
C41 C 0.7761(4) 0.9000(2) 0.8712(3) 0.0171(8) Uani 1 1 d . . . . .
N1 N -0.0507(5) 0.1193(3) 0.7692(3) 0.0401(12) Uani 1 1 d . . . . .
C56 C 0.7536(4) 0.9089(2) 1.1172(3) 0.0165(8) Uani 1 1 d . . . . .
C21 C 0.1397(4) 0.0974(2) 0.3550(3) 0.0189(8) Uani 1 1 d . . . . .
C36 C 0.3514(4) -0.0606(2) 0.4537(3) 0.0177(8) Uani 1 1 d . . . . .
C52 C 0.6247(4) 0.8451(2) 1.2130(3) 0.0208(9) Uani 1 1 d . . . . .
H52 H 0.5442 0.8338 1.2332 0.025 Uiso 1 1 calc R U . . .
C11 C 0.2998(5) 0.0946(2) 0.6272(3) 0.0222(9) Uani 1 1 d . . . . .
N4 N 0.3944(5) 0.8740(3) 0.7359(3) 0.0361(11) Uani 1 1 d . . . . .
N5 N 0.2068(4) 0.9116(2) 1.1398(3) 0.0328(10) Uani 1 1 d . . . . .
C312 C -0.1013(4) -0.1739(2) 0.4497(3) 0.0195(8) Uani 1 1 d . . . . .
H31A H -0.1434 -0.1301 0.4654 0.023 Uiso 1 1 calc R U . . .
H31B H -0.1515 -0.1955 0.4046 0.023 Uiso 1 1 calc R U . . .
C614 C 0.5111(5) 1.1445(2) 1.0848(3) 0.0225(9) Uani 1 1 d . . . . .
H61A H 0.5064 1.1170 1.1362 0.027 Uiso 1 1 calc R U . . .
H61B H 0.5579 1.1878 1.0976 0.027 Uiso 1 1 calc R U . . .
C66 C 0.8337(4) 1.0504(2) 1.0489(3) 0.0180(8) Uani 1 1 d . . . . .
C311 C 0.0295(4) -0.1574(2) 0.4190(3) 0.0186(8) Uani 1 1 d . . . . .
H31C H 0.0224 -0.1302 0.3673 0.022 Uiso 1 1 calc R U . . .
H31D H 0.0743 -0.2011 0.4071 0.022 Uiso 1 1 calc R U . . .
N02 N -0.1840(5) -0.0201(2) 0.5818(3) 0.0366(10) Uani 1 1 d . . . . .
C613 C 0.3794(4) 1.1627(2) 1.0545(3) 0.0210(9) Uani 1 1 d . . . . .
H61C H 0.3346 1.1195 1.0382 0.025 Uiso 1 1 calc R U . . .
H61D H 0.3329 1.1844 1.0999 0.025 Uiso 1 1 calc R U . . .
C61 C 0.7598(4) 1.1100(2) 1.0388(3) 0.0192(8) Uani 1 1 d . . . . .
C53 C 0.7322(4) 0.8167(2) 1.2494(3) 0.0208(9) Uani 1 1 d . . . . .
H53 H 0.7248 0.7847 1.2937 0.025 Uiso 1 1 calc R U . . .
C313 C -0.0369(4) -0.1890(2) 0.5936(3) 0.0191(8) Uani 1 1 d . . . . .
H31E H -0.0428 -0.2215 0.6407 0.023 Uiso 1 1 calc R U . . .
H31F H -0.0835 -0.1463 0.6079 0.023 Uiso 1 1 calc R U . . .
C46 C 0.8453(4) 0.9209(2) 0.9419(3) 0.0169(8) Uani 1 1 d . . . . .
C1N3 C -0.2255(4) -0.2414(3) 0.5393(3) 0.0233(9) Uani 1 1 d . . . . .
H1N1 H -0.2243 -0.2727 0.5869 0.035 Uiso 1 1 calc R U . . .
H1N2 H -0.2633 -0.2653 0.4915 0.035 Uiso 1 1 calc R U . . .
H1N3 H -0.2751 -0.1999 0.5519 0.035 Uiso 1 1 calc R U . . .
C44 C 1.0336(4) 0.8741(3) 0.8811(3) 0.0247(9) Uani 1 1 d . . . . .
H44 H 1.1214 0.8654 0.8844 0.030 Uiso 1 1 calc R U . . .
C314 C 0.1010(4) -0.1705(2) 0.5814(3) 0.0185(8) Uani 1 1 d . . . . .
H31G H 0.1485 -0.2132 0.5687 0.022 Uiso 1 1 calc R U . . .
H31H H 0.1366 -0.1507 0.6332 0.022 Uiso 1 1 calc R U . . .
C16 C 0.3653(4) 0.0709(2) 0.5593(3) 0.0203(9) Uani 1 1 d . . . . .
C514 C 0.4147(4) 0.9699(2) 1.1737(3) 0.0242(9) Uani 1 1 d . . . . .
H51A H 0.4254 0.9422 1.2248 0.029 Uiso 1 1 calc R U . . .
H51B H 0.4514 1.0164 1.1841 0.029 Uiso 1 1 calc R U . . .
C55 C 0.8612(4) 0.8814(2) 1.1566(3) 0.0182(8) Uani 1 1 d . . . . .
H55 H 0.9422 0.8947 1.1389 0.022 Uiso 1 1 calc R U . . .
C414 C 0.5371(5) 0.8334(2) 0.8533(3) 0.0229(9) Uani 1 1 d . . . . .
H41A H 0.5900 0.8064 0.8154 0.027 Uiso 1 1 calc R U . . .
H41B H 0.5340 0.8078 0.9062 0.027 Uiso 1 1 calc R U . . .
C214 C -0.0801(4) 0.0154(3) 0.3277(3) 0.0262(10) Uani 1 1 d . . . . .
H21A H -0.0741 0.0430 0.2764 0.031 Uiso 1 1 calc R U . . .
H21B H -0.0425 -0.0308 0.3175 0.031 Uiso 1 1 calc R U . . .
C54 C 0.8498(4) 0.8344(2) 1.2218(3) 0.0214(9) Uani 1 1 d . . . . .
H54 H 0.9229 0.8148 1.2471 0.026 Uiso 1 1 calc R U . . .
C32 C 0.3352(4) -0.1865(2) 0.4504(3) 0.0222(9) Uani 1 1 d . . . . .
H32 H 0.2864 -0.2274 0.4564 0.027 Uiso 1 1 calc R U . . .
C612 C 0.4320(5) 1.1777(2) 0.9105(3) 0.0234(9) Uani 1 1 d . . . . .
H61E H 0.4239 1.2103 0.8634 0.028 Uiso 1 1 calc R U . . .
H61F H 0.3821 1.1357 0.8967 0.028 Uiso 1 1 calc R U . . .
C62 C 0.8113(5) 1.1759(2) 1.0524(3) 0.0263(10) Uani 1 1 d . . . . .
H62 H 0.7602 1.2162 1.0464 0.032 Uiso 1 1 calc R U . . .
C42 C 0.8366(5) 0.8658(3) 0.8070(3) 0.0242(9) Uani 1 1 d . . . . .
H42 H 0.7894 0.8507 0.7599 0.029 Uiso 1 1 calc R U . . .
C23 C 0.2261(4) 0.1728(2) 0.2527(3) 0.0223(9) Uani 1 1 d . . . . .
H23 H 0.2148 0.2049 0.2086 0.027 Uiso 1 1 calc R U . . .
C45 C 0.9745(4) 0.9073(2) 0.9458(3) 0.0224(9) Uani 1 1 d . . . . .
H45 H 1.0224 0.9209 0.9932 0.027 Uiso 1 1 calc R U . . .
C213 C -0.2192(4) 0.0063(3) 0.3490(4) 0.0303(11) Uani 1 1 d . . . . .
H21C H -0.2617 -0.0201 0.3040 0.036 Uiso 1 1 calc R U . . .
H21D H -0.2242 -0.0219 0.3999 0.036 Uiso 1 1 calc R U . . .
C35 C 0.4752(4) -0.0667(2) 0.4280(3) 0.0214(9) Uani 1 1 d . . . . .
H35 H 0.5231 -0.0260 0.4184 0.026 Uiso 1 1 calc R U . . .
C51 C 0.6360(4) 0.8905(2) 1.1462(3) 0.0176(8) Uani 1 1 d . . . . .
C513 C 0.2740(4) 0.9777(3) 1.1531(3) 0.0287(10) Uani 1 1 d . . . . .
H51C H 0.2340 1.0030 1.1987 0.034 Uiso 1 1 calc R U . . .
H51D H 0.2642 1.0064 1.1027 0.034 Uiso 1 1 calc R U . . .
C24 C 0.3475(4) 0.1561(2) 0.2812(3) 0.0204(9) Uani 1 1 d . . . . .
H24 H 0.4184 0.1766 0.2562 0.024 Uiso 1 1 calc R U . . .
C611 C 0.5698(5) 1.1572(3) 0.9221(3) 0.0253(10) Uani 1 1 d . . . . .
H61G H 0.6203 1.1995 0.9334 0.030 Uiso 1 1 calc R U . . .
H61H H 0.5997 1.1364 0.8703 0.030 Uiso 1 1 calc R U . . .
C13 C 0.4885(6) 0.1444(3) 0.6871(3) 0.0306(11) Uani 1 1 d . . . . .
H13 H 0.5301 0.1692 0.7304 0.037 Uiso 1 1 calc R U . . .
C111 C 0.0599(5) 0.1575(2) 0.6458(3) 0.0254(10) Uani 1 1 d . . . . .
H11A H 0.1166 0.1859 0.6814 0.031 Uiso 1 1 calc R U . . .
H11B H 0.0482 0.1820 0.5925 0.031 Uiso 1 1 calc R U . . .
C43 C 0.9643(5) 0.8538(3) 0.8119(3) 0.0250(10) Uani 1 1 d . . . . .
H43 H 1.0050 0.8315 0.7675 0.030 Uiso 1 1 calc R U . . .
C12 C 0.3618(5) 0.1322(3) 0.6905(3) 0.0274(10) Uani 1 1 d . . . . .
H12 H 0.3157 0.1492 0.7357 0.033 Uiso 1 1 calc R U . . .
C65 C 0.9600(4) 1.0579(2) 1.0730(3) 0.0210(9) Uani 1 1 d . . . . .
H65 H 1.0106 1.0178 1.0815 0.025 Uiso 1 1 calc R U . . .
C34 C 0.5287(4) -0.1312(2) 0.4165(3) 0.0229(9) Uani 1 1 d . . . . .
H34 H 0.6140 -0.1347 0.4008 0.027 Uiso 1 1 calc R U . . .
C112 C -0.0651(6) 0.1502(3) 0.6864(4) 0.0350(12) Uani 1 1 d . . . . .
H11C H -0.1049 0.1965 0.6908 0.042 Uiso 1 1 calc R U . . .
H11D H -0.1210 0.1205 0.6518 0.042 Uiso 1 1 calc R U . . .
C211 C -0.0969(4) 0.1349(2) 0.4211(3) 0.0252(10) Uani 1 1 d . . . . .
H21E H -0.0711 0.1627 0.4699 0.030 Uiso 1 1 calc R U . . .
H21F H -0.0899 0.1648 0.3717 0.030 Uiso 1 1 calc R U . . .
C1N6 C 0.2526(5) 1.2345(3) 0.9651(3) 0.0292(11) Uani 1 1 d . . . . .
H1N4 H 0.2535 1.2663 0.9180 0.044 Uiso 1 1 calc R U . . .
H1N5 H 0.2196 1.2587 1.0132 0.044 Uiso 1 1 calc R U . . .
H1N6 H 0.1989 1.1945 0.9516 0.044 Uiso 1 1 calc R U . . .
C411 C 0.5763(5) 0.9558(3) 0.7677(3) 0.0261(10) Uani 1 1 d . . . . .
H41C H 0.5962 1.0061 0.7684 0.031 Uiso 1 1 calc R U . . .
H41D H 0.6322 0.9331 0.7279 0.031 Uiso 1 1 calc R U . . .
C413 C 0.4035(5) 0.8398(3) 0.8161(4) 0.0303(11) Uani 1 1 d . . . . .
H41E H 0.3672 0.7927 0.8107 0.036 Uiso 1 1 calc R U . . .
H41F H 0.3514 0.8660 0.8553 0.036 Uiso 1 1 calc R U . . .
C15 C 0.4943(5) 0.0842(3) 0.5566(3) 0.0263(10) Uani 1 1 d . . . . .
H15 H 0.5408 0.0683 0.5110 0.032 Uiso 1 1 calc R U . . .
C63 C 0.9382(5) 1.1825(3) 1.0750(3) 0.0297(11) Uani 1 1 d . . . . .
H63 H 0.9740 1.2272 1.0837 0.036 Uiso 1 1 calc R U . . .
C412 C 0.4391(6) 0.9460(3) 0.7385(3) 0.0339(12) Uani 1 1 d . . . . .
H41G H 0.3845 0.9728 0.7755 0.041 Uiso 1 1 calc R U . . .
H41H H 0.4292 0.9661 0.6826 0.041 Uiso 1 1 calc R U . . .
C511 C 0.3951(4) 0.8508(2) 1.0788(3) 0.0251(10) Uani 1 1 d . . . . .
H51E H 0.4186 0.8238 1.0296 0.030 Uiso 1 1 calc R U . . .
H51F H 0.4062 0.8205 1.1277 0.030 Uiso 1 1 calc R U . . .
C14 C 0.5560(5) 0.1206(3) 0.6205(3) 0.0286(10) Uani 1 1 d . . . . .
H14 H 0.6438 0.1290 0.6182 0.034 Uiso 1 1 calc R U . . .
C64 C 1.0120(5) 1.1234(3) 1.0847(3) 0.0263(10) Uani 1 1 d . . . . .
H64 H 1.0985 1.1278 1.0994 0.032 Uiso 1 1 calc R U . . .
C512 C 0.2561(4) 0.8725(3) 1.0703(4) 0.0293(11) Uani 1 1 d . . . . .
H51G H 0.2456 0.9011 1.0199 0.035 Uiso 1 1 calc R U . . .
H51H H 0.2046 0.8301 1.0625 0.035 Uiso 1 1 calc R U . . .
C1N2 C -0.3036(5) 0.1108(3) 0.2858(4) 0.0386(13) Uani 1 1 d . . . . .
H1N7 H -0.3388 0.0806 0.2424 0.058 Uiso 1 1 calc R U . . .
H1N8 H -0.2220 0.1287 0.2688 0.058 Uiso 1 1 calc R U . . .
H1N9 H -0.3610 0.1498 0.2949 0.058 Uiso 1 1 calc R U . . .
C1N5 C 0.1969(5) 0.8707(3) 1.2140(4) 0.0410(14) Uani 1 1 d . . . . .
H1NX H 0.1638 0.8998 1.2582 0.062 Uiso 1 1 calc R U . . .
H1NY H 0.2801 0.8532 1.2305 0.062 Uiso 1 1 calc R U . . .
H1NZ H 0.1399 0.8315 1.2037 0.062 Uiso 1 1 calc R U . . .
C33 C 0.4581(5) -0.1910(2) 0.4278(3) 0.0263(10) Uani 1 1 d . . . . .
H33 H 0.4953 -0.2353 0.4199 0.032 Uiso 1 1 calc R U . . .
C1N4 C 0.4480(7) 0.8341(4) 0.6691(4) 0.0468(16) Uani 1 1 d . . . . .
H1NA H 0.4156 0.7864 0.6705 0.070 Uiso 1 1 calc R U . . .
H1NB H 0.5397 0.8333 0.6757 0.070 Uiso 1 1 calc R U . . .
H1NC H 0.4247 0.8556 0.6162 0.070 Uiso 1 1 calc R U . . .
C114 C 0.1173(6) 0.0370(3) 0.7328(3) 0.0340(12) Uani 1 1 d . . . . .
H11E H 0.1379 -0.0132 0.7323 0.041 Uiso 1 1 calc R U . . .
H11F H 0.1786 0.0604 0.7702 0.041 Uiso 1 1 calc R U . . .
C212 C -0.2344(4) 0.1118(3) 0.4297(4) 0.0308(11) Uani 1 1 d . . . . .
H21G H -0.2405 0.0838 0.4806 0.037 Uiso 1 1 calc R U . . .
H21H H -0.2867 0.1538 0.4370 0.037 Uiso 1 1 calc R U . . .
C113 C -0.0126(7) 0.0465(3) 0.7657(4) 0.0431(15) Uani 1 1 d . . . . .
H11G H -0.0733 0.0207 0.7302 0.052 Uiso 1 1 calc R U . . .
H11H H -0.0154 0.0264 0.8218 0.052 Uiso 1 1 calc R U . . .
C1N1 C -0.1609(9) 0.1288(5) 0.8137(6) 0.072(3) Uani 1 1 d . . . . .
H1ND H -0.1826 0.1783 0.8145 0.108 Uiso 1 1 calc R U . . .
H1NE H -0.1474 0.1123 0.8704 0.108 Uiso 1 1 calc R U . . .
H1NF H -0.2296 0.1025 0.7874 0.108 Uiso 1 1 calc R U . . .
N04 N 0.2901(5) 1.0067(2) 0.9232(3) 0.0326(10) Uani 1 1 d . . . . .
N03 N 0.3796(5) 0.9997(2) 0.9410(2) 0.0253(8) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe2 N03 1.879(5) . ?
Fe2 P6 2.2133(13) . ?
Fe2 P5 2.2229(14) . ?
Fe2 P4 2.2391(12) . ?
Fe2 Si2 2.2852(13) . ?
Fe1 N01 1.867(5) . ?
Fe1 P3 2.2212(12) . ?
Fe1 P2 2.2352(14) . ?
Fe1 P1 2.2363(14) . ?
Fe1 Si1 2.2756(13) . ?
P3 C31 1.829(4) . ?
P3 C311 1.842(4) . ?
P3 C314 1.845(4) . ?
P5 C51 1.836(4) . ?
P5 C514 1.849(5) . ?
P5 C511 1.853(5) . ?
P4 C41 1.826(4) . ?
P4 C414 1.843(5) . ?
P4 C411 1.843(5) . ?
P6 C614 1.832(5) . ?
P6 C61 1.834(5) . ?
P6 C611 1.848(5) . ?
P1 C11 1.826(5) . ?
P1 C111 1.843(5) . ?
P1 C114 1.844(5) . ?
Si2 C46 1.894(4) . ?
Si2 C66 1.896(5) . ?
Si2 C56 1.898(5) . ?
P2 C21 1.828(4) . ?
P2 C214 1.850(5) . ?
P2 C211 1.853(5) . ?
Si1 C16 1.900(5) . ?
Si1 C36 1.901(4) . ?
Si1 C26 1.901(5) . ?
N3 C1N3 1.461(6) . ?
N3 C312 1.463(6) . ?
N3 C313 1.466(6) . ?
N6 C612 1.462(6) . ?
N6 C1N6 1.462(6) . ?
N6 C613 1.472(6) . ?
C25 C24 1.392(6) . ?
C25 C26 1.401(6) . ?
C25 H25 0.9500 . ?
N2 C1N2 1.446(8) . ?
N2 C212 1.458(7) . ?
N2 C213 1.468(7) . ?
C26 C21 1.397(6) . ?
N01 N02 1.017(6) . ?
C31 C36 1.388(6) . ?
C31 C32 1.414(6) . ?
C22 C23 1.380(7) . ?
C22 C21 1.399(7) . ?
C22 H22 0.9500 . ?
C41 C42 1.400(6) . ?
C41 C46 1.409(6) . ?
N1 C1N1 1.403(9) . ?
N1 C113 1.461(8) . ?
N1 C112 1.475(7) . ?
C56 C51 1.393(6) . ?
C56 C55 1.404(6) . ?
C36 C35 1.396(6) . ?
C52 C53 1.388(7) . ?
C52 C51 1.399(6) . ?
C52 H52 0.9500 . ?
C11 C16 1.393(6) . ?
C11 C12 1.409(7) . ?
N4 C1N4 1.455(8) . ?
N4 C413 1.459(8) . ?
N4 C412 1.465(8) . ?
N5 C1N5 1.444(8) . ?
N5 C512 1.461(7) . ?
N5 C513 1.474(7) . ?
C312 C311 1.522(6) . ?
C312 H31A 0.9900 . ?
C312 H31B 0.9900 . ?
C614 C613 1.517(7) . ?
C614 H61A 0.9900 . ?
C614 H61B 0.9900 . ?
C66 C61 1.399(6) . ?
C66 C65 1.400(6) . ?
C311 H31C 0.9900 . ?
C311 H31D 0.9900 . ?
C613 H61C 0.9900 . ?
C613 H61D 0.9900 . ?
C61 C62 1.398(6) . ?
C53 C54 1.382(7) . ?
C53 H53 0.9500 . ?
C313 C314 1.528(6) . ?
C313 H31E 0.9900 . ?
C313 H31F 0.9900 . ?
C46 C45 1.400(6) . ?
C1N3 H1N1 0.9800 . ?
C1N3 H1N2 0.9800 . ?
C1N3 H1N3 0.9800 . ?
C44 C43 1.386(7) . ?
C44 C45 1.390(7) . ?
C44 H44 0.9500 . ?
C314 H31G 0.9900 . ?
C314 H31H 0.9900 . ?
C16 C15 1.399(7) . ?
C514 C513 1.535(7) . ?
C514 H51A 0.9900 . ?
C514 H51B 0.9900 . ?
C55 C54 1.399(6) . ?
C55 H55 0.9500 . ?
C414 C413 1.538(7) . ?
C414 H41A 0.9900 . ?
C414 H41B 0.9900 . ?
C214 C213 1.538(6) . ?
C214 H21A 0.9900 . ?
C214 H21B 0.9900 . ?
C54 H54 0.9500 . ?
C32 C33 1.369(7) . ?
C32 H32 0.9500 . ?
C612 C611 1.527(7) . ?
C612 H61E 0.9900 . ?
C612 H61F 0.9900 . ?
C62 C63 1.398(8) . ?
C62 H62 0.9500 . ?
C42 C43 1.380(7) . ?
C42 H42 0.9500 . ?
C23 C24 1.400(7) . ?
C23 H23 0.9500 . ?
C45 H45 0.9500 . ?
C213 H21C 0.9900 . ?
C213 H21D 0.9900 . ?
C35 C34 1.380(6) . ?
C35 H35 0.9500 . ?
C513 H51C 0.9900 . ?
C513 H51D 0.9900 . ?
C24 H24 0.9500 . ?
C611 H61G 0.9900 . ?
C611 H61H 0.9900 . ?
C13 C12 1.371(8) . ?
C13 C14 1.388(8) . ?
C13 H13 0.9500 . ?
C111 C112 1.504(8) . ?
C111 H11A 0.9900 . ?
C111 H11B 0.9900 . ?
C43 H43 0.9500 . ?
C12 H12 0.9500 . ?
C65 C64 1.387(6) . ?
C65 H65 0.9500 . ?
C34 C33 1.390(7) . ?
C34 H34 0.9500 . ?
C112 H11C 0.9900 . ?
C112 H11D 0.9900 . ?
C211 C212 1.539(6) . ?
C211 H21E 0.9900 . ?
C211 H21F 0.9900 . ?
C1N6 H1N4 0.9800 . ?
C1N6 H1N5 0.9800 . ?
C1N6 H1N6 0.9800 . ?
C411 C412 1.537(7) . ?
C411 H41C 0.9900 . ?
C411 H41D 0.9900 . ?
C413 H41E 0.9900 . ?
C413 H41F 0.9900 . ?
C15 C14 1.403(7) . ?
C15 H15 0.9500 . ?
C63 C64 1.389(8) . ?
C63 H63 0.9500 . ?
C412 H41G 0.9900 . ?
C412 H41H 0.9900 . ?
C511 C512 1.540(7) . ?
C511 H51E 0.9900 . ?
C511 H51F 0.9900 . ?
C14 H14 0.9500 . ?
C64 H64 0.9500 . ?
C512 H51G 0.9900 . ?
C512 H51H 0.9900 . ?
C1N2 H1N7 0.9800 . ?
C1N2 H1N8 0.9800 . ?
C1N2 H1N9 0.9800 . ?
C1N5 H1NX 0.9800 . ?
C1N5 H1NY 0.9800 . ?
C1N5 H1NZ 0.9800 . ?
C33 H33 0.9500 . ?
C1N4 H1NA 0.9800 . ?
C1N4 H1NB 0.9800 . ?
C1N4 H1NC 0.9800 . ?
C114 C113 1.504(8) . ?
C114 H11E 0.9900 . ?
C114 H11F 0.9900 . ?
C212 H21G 0.9900 . ?
C212 H21H 0.9900 . ?
C113 H11G 0.9900 . ?
C113 H11H 0.9900 . ?
C1N1 H1ND 0.9800 . ?
C1N1 H1NE 0.9800 . ?
C1N1 H1NF 0.9800 . ?
N04 N03 0.999(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N03 Fe2 P6 98.61(13) . . ?
N03 Fe2 P5 95.51(13) . . ?
P6 Fe2 P5 110.42(5) . . ?
N03 Fe2 P4 98.00(12) . . ?
P6 Fe2 P4 129.95(5) . . ?
P5 Fe2 P4 114.48(5) . . ?
N03 Fe2 Si2 178.26(13) . . ?
P6 Fe2 Si2 82.36(4) . . ?
P5 Fe2 Si2 82.79(5) . . ?
P4 Fe2 Si2 82.42(5) . . ?
N01 Fe1 P3 99.08(13) . . ?
N01 Fe1 P2 95.41(14) . . ?
P3 Fe1 P2 111.06(5) . . ?
N01 Fe1 P1 97.58(13) . . ?
P3 Fe1 P1 130.83(5) . . ?
P2 Fe1 P1 112.95(5) . . ?
N01 Fe1 Si1 178.34(14) . . ?
P3 Fe1 Si1 82.27(4) . . ?
P2 Fe1 Si1 83.18(5) . . ?
P1 Fe1 Si1 82.20(5) . . ?
C31 P3 C311 101.9(2) . . ?
C31 P3 C314 103.7(2) . . ?
C311 P3 C314 95.8(2) . . ?
C31 P3 Fe1 115.46(14) . . ?
C311 P3 Fe1 120.84(16) . . ?
C314 P3 Fe1 115.94(15) . . ?
C51 P5 C514 101.4(2) . . ?
C51 P5 C511 102.1(2) . . ?
C514 P5 C511 96.7(2) . . ?
C51 P5 Fe2 114.82(15) . . ?
C514 P5 Fe2 120.43(16) . . ?
C511 P5 Fe2 118.06(18) . . ?
C41 P4 C414 102.3(2) . . ?
C41 P4 C411 103.8(2) . . ?
C414 P4 C411 97.5(2) . . ?
C41 P4 Fe2 114.78(14) . . ?
C414 P4 Fe2 120.48(16) . . ?
C411 P4 Fe2 115.25(17) . . ?
C614 P6 C61 101.8(2) . . ?
C614 P6 C611 96.0(2) . . ?
C61 P6 C611 103.2(2) . . ?
C614 P6 Fe2 122.38(17) . . ?
C61 P6 Fe2 115.57(15) . . ?
C611 P6 Fe2 114.61(17) . . ?
C11 P1 C111 101.8(2) . . ?
C11 P1 C114 101.6(2) . . ?
C111 P1 C114 97.6(2) . . ?
C11 P1 Fe1 115.04(15) . . ?
C111 P1 Fe1 122.11(17) . . ?
C114 P1 Fe1 115.4(2) . . ?
C46 Si2 C66 106.63(19) . . ?
C46 Si2 C56 106.35(19) . . ?
C66 Si2 C56 107.90(19) . . ?
C46 Si2 Fe2 111.88(14) . . ?
C66 Si2 Fe2 112.12(14) . . ?
C56 Si2 Fe2 111.64(14) . . ?
C21 P2 C214 101.5(2) . . ?
C21 P2 C211 101.6(2) . . ?
C214 P2 C211 96.5(2) . . ?
C21 P2 Fe1 114.44(16) . . ?
C214 P2 Fe1 120.82(17) . . ?
C211 P2 Fe1 118.58(18) . . ?
C16 Si1 C36 107.13(19) . . ?
C16 Si1 C26 105.83(19) . . ?
C36 Si1 C26 108.39(19) . . ?
C16 Si1 Fe1 111.78(15) . . ?
C36 Si1 Fe1 112.21(14) . . ?
C26 Si1 Fe1 111.20(14) . . ?
C1N3 N3 C312 108.5(4) . . ?
C1N3 N3 C313 109.9(4) . . ?
C312 N3 C313 112.5(3) . . ?
C612 N6 C1N6 109.5(4) . . ?
C612 N6 C613 111.9(4) . . ?
C1N6 N6 C613 109.6(4) . . ?
C24 C25 C26 120.3(4) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 H25 119.8 . . ?
C1N2 N2 C212 113.8(4) . . ?
C1N2 N2 C213 112.4(5) . . ?
C212 N2 C213 111.8(4) . . ?
C21 C26 C25 118.9(4) . . ?
C21 C26 Si1 115.0(3) . . ?
C25 C26 Si1 125.9(3) . . ?
N02 N01 Fe1 179.2(5) . . ?
C36 C31 C32 120.1(4) . . ?
C36 C31 P3 115.7(3) . . ?
C32 C31 P3 124.2(3) . . ?
C23 C22 C21 119.7(4) . . ?
C23 C22 H22 120.1 . . ?
C21 C22 H22 120.1 . . ?
C42 C41 C46 120.0(4) . . ?
C42 C41 P4 124.2(3) . . ?
C46 C41 P4 115.8(3) . . ?
C1N1 N1 C113 112.4(6) . . ?
C1N1 N1 C112 110.2(6) . . ?
C113 N1 C112 112.0(4) . . ?
C51 C56 C55 118.7(4) . . ?
C51 C56 Si2 114.4(3) . . ?
C55 C56 Si2 126.8(3) . . ?
C26 C21 C22 120.8(4) . . ?
C26 C21 P2 115.7(3) . . ?
C22 C21 P2 123.5(3) . . ?
C31 C36 C35 118.9(4) . . ?
C31 C36 Si1 114.0(3) . . ?
C35 C36 Si1 127.0(3) . . ?
C53 C52 C51 119.4(4) . . ?
C53 C52 H52 120.3 . . ?
C51 C52 H52 120.3 . . ?
C16 C11 C12 120.6(5) . . ?
C16 C11 P1 115.5(4) . . ?
C12 C11 P1 123.8(4) . . ?
C1N4 N4 C413 114.0(5) . . ?
C1N4 N4 C412 112.9(5) . . ?
C413 N4 C412 112.7(4) . . ?
C1N5 N5 C512 113.4(5) . . ?
C1N5 N5 C513 113.1(5) . . ?
C512 N5 C513 112.0(4) . . ?
N3 C312 C311 112.0(4) . . ?
N3 C312 H31A 109.2 . . ?
C311 C312 H31A 109.2 . . ?
N3 C312 H31B 109.2 . . ?
C311 C312 H31B 109.2 . . ?
H31A C312 H31B 107.9 . . ?
C613 C614 P6 111.2(3) . . ?
C613 C614 H61A 109.4 . . ?
P6 C614 H61A 109.4 . . ?
C613 C614 H61B 109.4 . . ?
P6 C614 H61B 109.4 . . ?
H61A C614 H61B 108.0 . . ?
C61 C66 C65 118.9(4) . . ?
C61 C66 Si2 114.0(3) . . ?
C65 C66 Si2 127.1(3) . . ?
C312 C311 P3 110.5(3) . . ?
C312 C311 H31C 109.6 . . ?
P3 C311 H31C 109.6 . . ?
C312 C311 H31D 109.6 . . ?
P3 C311 H31D 109.6 . . ?
H31C C311 H31D 108.1 . . ?
N6 C613 C614 112.0(4) . . ?
N6 C613 H61C 109.2 . . ?
C614 C613 H61C 109.2 . . ?
N6 C613 H61D 109.2 . . ?
C614 C613 H61D 109.2 . . ?
H61C C613 H61D 107.9 . . ?
C62 C61 C66 120.5(4) . . ?
C62 C61 P6 123.9(4) . . ?
C66 C61 P6 115.5(3) . . ?
C54 C53 C52 120.6(4) . . ?
C54 C53 H53 119.7 . . ?
C52 C53 H53 119.7 . . ?
N3 C313 C314 113.3(4) . . ?
N3 C313 H31E 108.9 . . ?
C314 C313 H31E 108.9 . . ?
N3 C313 H31F 108.9 . . ?
C314 C313 H31F 108.9 . . ?
H31E C313 H31F 107.7 . . ?
C45 C46 C41 118.6(4) . . ?
C45 C46 Si2 127.2(3) . . ?
C41 C46 Si2 114.2(3) . . ?
N3 C1N3 H1N1 109.5 . . ?
N3 C1N3 H1N2 109.5 . . ?
H1N1 C1N3 H1N2 109.5 . . ?
N3 C1N3 H1N3 109.5 . . ?
H1N1 C1N3 H1N3 109.5 . . ?
H1N2 C1N3 H1N3 109.5 . . ?
C43 C44 C45 120.0(4) . . ?
C43 C44 H44 120.0 . . ?
C45 C44 H44 120.0 . . ?
C313 C314 P3 111.6(3) . . ?
C313 C314 H31G 109.3 . . ?
P3 C314 H31G 109.3 . . ?
C313 C314 H31H 109.3 . . ?
P3 C314 H31H 109.3 . . ?
H31G C314 H31H 108.0 . . ?
C11 C16 C15 118.3(4) . . ?
C11 C16 Si1 114.4(4) . . ?
C15 C16 Si1 127.3(3) . . ?
C513 C514 P5 112.1(3) . . ?
C513 C514 H51A 109.2 . . ?
P5 C514 H51A 109.2 . . ?
C513 C514 H51B 109.2 . . ?
P5 C514 H51B 109.2 . . ?
H51A C514 H51B 107.9 . . ?
C54 C55 C56 120.3(4) . . ?
C54 C55 H55 119.8 . . ?
C56 C55 H55 119.8 . . ?
C413 C414 P4 111.2(3) . . ?
C413 C414 H41A 109.4 . . ?
P4 C414 H41A 109.4 . . ?
C413 C414 H41B 109.4 . . ?
P4 C414 H41B 109.4 . . ?
H41A C414 H41B 108.0 . . ?
C213 C214 P2 111.8(4) . . ?
C213 C214 H21A 109.3 . . ?
P2 C214 H21A 109.3 . . ?
C213 C214 H21B 109.3 . . ?
P2 C214 H21B 109.3 . . ?
H21A C214 H21B 107.9 . . ?
C53 C54 C55 119.9(4) . . ?
C53 C54 H54 120.0 . . ?
C55 C54 H54 120.0 . . ?
C33 C32 C31 119.7(4) . . ?
C33 C32 H32 120.1 . . ?
C31 C32 H32 120.1 . . ?
N6 C612 C611 112.8(4) . . ?
N6 C612 H61E 109.0 . . ?
C611 C612 H61E 109.0 . . ?
N6 C612 H61F 109.0 . . ?
C611 C612 H61F 109.0 . . ?
H61E C612 H61F 107.8 . . ?
C63 C62 C61 119.8(4) . . ?
C63 C62 H62 120.1 . . ?
C61 C62 H62 120.1 . . ?
C43 C42 C41 120.3(4) . . ?
C43 C42 H42 119.9 . . ?
C41 C42 H42 119.9 . . ?
C22 C23 C24 120.2(4) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 H23 119.9 . . ?
C44 C45 C46 120.8(4) . . ?
C44 C45 H45 119.6 . . ?
C46 C45 H45 119.6 . . ?
N2 C213 C214 114.6(4) . . ?
N2 C213 H21C 108.6 . . ?
C214 C213 H21C 108.6 . . ?
N2 C213 H21D 108.6 . . ?
C214 C213 H21D 108.6 . . ?
H21C C213 H21D 107.6 . . ?
C34 C35 C36 120.8(4) . . ?
C34 C35 H35 119.6 . . ?
C36 C35 H35 119.6 . . ?
C56 C51 C52 120.9(4) . . ?
C56 C51 P5 115.9(3) . . ?
C52 C51 P5 123.1(3) . . ?
N5 C513 C514 114.6(4) . . ?
N5 C513 H51C 108.6 . . ?
C514 C513 H51C 108.6 . . ?
N5 C513 H51D 108.6 . . ?
C514 C513 H51D 108.6 . . ?
H51C C513 H51D 107.6 . . ?
C25 C24 C23 120.0(4) . . ?
C25 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C612 C611 P6 112.8(3) . . ?
C612 C611 H61G 109.0 . . ?
P6 C611 H61G 109.0 . . ?
C612 C611 H61H 109.0 . . ?
P6 C611 H61H 109.0 . . ?
H61G C611 H61H 107.8 . . ?
C12 C13 C14 120.1(5) . . ?
C12 C13 H13 120.0 . . ?
C14 C13 H13 120.0 . . ?
C112 C111 P1 111.6(4) . . ?
C112 C111 H11A 109.3 . . ?
P1 C111 H11A 109.3 . . ?
C112 C111 H11B 109.3 . . ?
P1 C111 H11B 109.3 . . ?
H11A C111 H11B 108.0 . . ?
C42 C43 C44 120.3(4) . . ?
C42 C43 H43 119.8 . . ?
C44 C43 H43 119.8 . . ?
C13 C12 C11 120.3(5) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C64 C65 C66 120.6(4) . . ?
C64 C65 H65 119.7 . . ?
C66 C65 H65 119.7 . . ?
C35 C34 C33 120.0(4) . . ?
C35 C34 H34 120.0 . . ?
C33 C34 H34 120.0 . . ?
N1 C112 C111 111.1(5) . . ?
N1 C112 H11C 109.4 . . ?
C111 C112 H11C 109.4 . . ?
N1 C112 H11D 109.4 . . ?
C111 C112 H11D 109.4 . . ?
H11C C112 H11D 108.0 . . ?
C212 C211 P2 111.5(3) . . ?
C212 C211 H21E 109.3 . . ?
P2 C211 H21E 109.3 . . ?
C212 C211 H21F 109.3 . . ?
P2 C211 H21F 109.3 . . ?
H21E C211 H21F 108.0 . . ?
N6 C1N6 H1N4 109.5 . . ?
N6 C1N6 H1N5 109.5 . . ?
H1N4 C1N6 H1N5 109.5 . . ?
N6 C1N6 H1N6 109.5 . . ?
H1N4 C1N6 H1N6 109.5 . . ?
H1N5 C1N6 H1N6 109.5 . . ?
C412 C411 P4 112.9(4) . . ?
C412 C411 H41C 109.0 . . ?
P4 C411 H41C 109.0 . . ?
C412 C411 H41D 109.0 . . ?
P4 C411 H41D 109.0 . . ?
H41C C411 H41D 107.8 . . ?
N4 C413 C414 115.4(4) . . ?
N4 C413 H41E 108.4 . . ?
C414 C413 H41E 108.4 . . ?
N4 C413 H41F 108.4 . . ?
C414 C413 H41F 108.4 . . ?
H41E C413 H41F 107.5 . . ?
C16 C15 C14 120.8(5) . . ?
C16 C15 H15 119.6 . . ?
C14 C15 H15 119.6 . . ?
C64 C63 C62 119.8(4) . . ?
C64 C63 H63 120.1 . . ?
C62 C63 H63 120.1 . . ?
N4 C412 C411 115.5(4) . . ?
N4 C412 H41G 108.4 . . ?
C411 C412 H41G 108.4 . . ?
N4 C412 H41H 108.4 . . ?
C411 C412 H41H 108.4 . . ?
H41G C412 H41H 107.5 . . ?
C512 C511 P5 111.7(3) . . ?
C512 C511 H51E 109.3 . . ?
P5 C511 H51E 109.3 . . ?
C512 C511 H51F 109.3 . . ?
P5 C511 H51F 109.3 . . ?
H51E C511 H51F 107.9 . . ?
C13 C14 C15 119.9(5) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 H14 120.1 . . ?
C65 C64 C63 120.4(4) . . ?
C65 C64 H64 119.8 . . ?
C63 C64 H64 119.8 . . ?
N5 C512 C511 115.6(4) . . ?
N5 C512 H51G 108.4 . . ?
C511 C512 H51G 108.4 . . ?
N5 C512 H51H 108.4 . . ?
C511 C512 H51H 108.4 . . ?
H51G C512 H51H 107.4 . . ?
N2 C1N2 H1N7 109.5 . . ?
N2 C1N2 H1N8 109.5 . . ?
H1N7 C1N2 H1N8 109.5 . . ?
N2 C1N2 H1N9 109.5 . . ?
H1N7 C1N2 H1N9 109.5 . . ?
H1N8 C1N2 H1N9 109.5 . . ?
N5 C1N5 H1NX 109.5 . . ?
N5 C1N5 H1NY 109.5 . . ?
H1NX C1N5 H1NY 109.5 . . ?
N5 C1N5 H1NZ 109.5 . . ?
H1NX C1N5 H1NZ 109.5 . . ?
H1NY C1N5 H1NZ 109.5 . . ?
C32 C33 C34 120.4(4) . . ?
C32 C33 H33 119.8 . . ?
C34 C33 H33 119.8 . . ?
N4 C1N4 H1NA 109.5 . . ?
N4 C1N4 H1NB 109.5 . . ?
H1NA C1N4 H1NB 109.5 . . ?
N4 C1N4 H1NC 109.5 . . ?
H1NA C1N4 H1NC 109.5 . . ?
H1NB C1N4 H1NC 109.5 . . ?
C113 C114 P1 112.8(4) . . ?
C113 C114 H11E 109.0 . . ?
P1 C114 H11E 109.0 . . ?
C113 C114 H11F 109.0 . . ?
P1 C114 H11F 109.0 . . ?
H11E C114 H11F 107.8 . . ?
N2 C212 C211 116.0(4) . . ?
N2 C212 H21G 108.3 . . ?
C211 C212 H21G 108.3 . . ?
N2 C212 H21H 108.3 . . ?
C211 C212 H21H 108.3 . . ?
H21G C212 H21H 107.4 . . ?
N1 C113 C114 112.8(5) . . ?
N1 C113 H11G 109.0 . . ?
C114 C113 H11G 109.0 . . ?
N1 C113 H11H 109.0 . . ?
C114 C113 H11H 109.0 . . ?
H11G C113 H11H 107.8 . . ?
N1 C1N1 H1ND 109.5 . . ?
N1 C1N1 H1NE 109.5 . . ?
H1ND C1N1 H1NE 109.5 . . ?
N1 C1N1 H1NF 109.5 . . ?
H1ND C1N1 H1NF 109.5 . . ?
H1NE C1N1 H1NF 109.5 . . ?
N04 N03 Fe2 179.0(5) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C24 C25 C26 C21 1.1(6) . . . . ?
C24 C25 C26 Si1 -174.0(3) . . . . ?
C311 P3 C31 C36 127.1(3) . . . . ?
C314 P3 C31 C36 -133.8(3) . . . . ?
Fe1 P3 C31 C36 -5.9(4) . . . . ?
C311 P3 C31 C32 -52.7(4) . . . . ?
C314 P3 C31 C32 46.5(4) . . . . ?
Fe1 P3 C31 C32 174.4(3) . . . . ?
C414 P4 C41 C42 54.7(4) . . . . ?
C411 P4 C41 C42 -46.3(4) . . . . ?
Fe2 P4 C41 C42 -173.0(3) . . . . ?
C414 P4 C41 C46 -124.5(3) . . . . ?
C411 P4 C41 C46 134.4(3) . . . . ?
Fe2 P4 C41 C46 7.8(4) . . . . ?
C46 Si2 C56 C51 -125.3(3) . . . . ?
C66 Si2 C56 C51 120.6(3) . . . . ?
Fe2 Si2 C56 C51 -3.0(3) . . . . ?
C46 Si2 C56 C55 51.2(4) . . . . ?
C66 Si2 C56 C55 -62.9(4) . . . . ?
Fe2 Si2 C56 C55 173.5(3) . . . . ?
C25 C26 C21 C22 0.6(6) . . . . ?
Si1 C26 C21 C22 176.2(3) . . . . ?
C25 C26 C21 P2 -177.5(3) . . . . ?
Si1 C26 C21 P2 -1.8(4) . . . . ?
C23 C22 C21 C26 -2.3(7) . . . . ?
C23 C22 C21 P2 175.6(4) . . . . ?
C214 P2 C21 C26 -125.4(3) . . . . ?
C211 P2 C21 C26 135.5(3) . . . . ?
Fe1 P2 C21 C26 6.5(4) . . . . ?
C214 P2 C21 C22 56.7(4) . . . . ?
C211 P2 C21 C22 -42.5(4) . . . . ?
Fe1 P2 C21 C22 -171.5(3) . . . . ?
C32 C31 C36 C35 0.5(6) . . . . ?
P3 C31 C36 C35 -179.2(3) . . . . ?
C32 C31 C36 Si1 -177.8(3) . . . . ?
P3 C31 C36 Si1 2.5(4) . . . . ?
C111 P1 C11 C16 -128.5(4) . . . . ?
C114 P1 C11 C16 131.1(4) . . . . ?
Fe1 P1 C11 C16 5.7(4) . . . . ?
C111 P1 C11 C12 52.6(4) . . . . ?
C114 P1 C11 C12 -47.9(4) . . . . ?
Fe1 P1 C11 C12 -173.2(3) . . . . ?
C1N3 N3 C312 C311 -172.5(4) . . . . ?
C313 N3 C312 C311 65.7(5) . . . . ?
C61 P6 C614 C613 158.4(3) . . . . ?
C611 P6 C614 C613 53.5(4) . . . . ?
Fe2 P6 C614 C613 -70.7(4) . . . . ?
C46 Si2 C66 C61 124.5(3) . . . . ?
C56 Si2 C66 C61 -121.6(3) . . . . ?
Fe2 Si2 C66 C61 1.8(4) . . . . ?
C46 Si2 C66 C65 -52.4(4) . . . . ?
C56 Si2 C66 C65 61.5(4) . . . . ?
Fe2 Si2 C66 C65 -175.2(4) . . . . ?
N3 C312 C311 P3 -65.9(4) . . . . ?
C31 P3 C311 C312 160.8(3) . . . . ?
C314 P3 C311 C312 55.4(3) . . . . ?
Fe1 P3 C311 C312 -69.5(3) . . . . ?
C612 N6 C613 C614 67.0(5) . . . . ?
C1N6 N6 C613 C614 -171.4(4) . . . . ?
P6 C614 C613 N6 -65.7(4) . . . . ?
C65 C66 C61 C62 0.1(7) . . . . ?
Si2 C66 C61 C62 -177.1(4) . . . . ?
C65 C66 C61 P6 -179.8(3) . . . . ?
Si2 C66 C61 P6 3.0(4) . . . . ?
C614 P6 C61 C62 -51.9(4) . . . . ?
C611 P6 C61 C62 47.3(5) . . . . ?
Fe2 P6 C61 C62 173.2(4) . . . . ?
C614 P6 C61 C66 128.0(4) . . . . ?
C611 P6 C61 C66 -132.8(4) . . . . ?
Fe2 P6 C61 C66 -6.9(4) . . . . ?
C51 C52 C53 C54 1.9(7) . . . . ?
C1N3 N3 C313 C314 176.0(4) . . . . ?
C312 N3 C313 C314 -63.0(5) . . . . ?
C42 C41 C46 C45 0.5(6) . . . . ?
P4 C41 C46 C45 179.8(3) . . . . ?
C42 C41 C46 Si2 179.9(3) . . . . ?
P4 C41 C46 Si2 -0.8(4) . . . . ?
C66 Si2 C46 C45 50.2(4) . . . . ?
C56 Si2 C46 C45 -64.7(4) . . . . ?
Fe2 Si2 C46 C45 173.1(4) . . . . ?
C66 Si2 C46 C41 -129.0(3) . . . . ?
C56 Si2 C46 C41 116.0(3) . . . . ?
Fe2 Si2 C46 C41 -6.1(4) . . . . ?
N3 C313 C314 P3 60.8(4) . . . . ?
C31 P3 C314 C313 -156.9(3) . . . . ?
C311 P3 C314 C313 -53.0(3) . . . . ?
Fe1 P3 C314 C313 75.5(3) . . . . ?
C12 C11 C16 C15 1.3(7) . . . . ?
P1 C11 C16 C15 -177.7(3) . . . . ?
C12 C11 C16 Si1 -179.0(3) . . . . ?
P1 C11 C16 Si1 2.0(5) . . . . ?
C36 Si1 C16 C11 -132.0(3) . . . . ?
C26 Si1 C16 C11 112.5(3) . . . . ?
Fe1 Si1 C16 C11 -8.7(4) . . . . ?
C36 Si1 C16 C15 47.6(5) . . . . ?
C26 Si1 C16 C15 -67.9(4) . . . . ?
Fe1 Si1 C16 C15 170.9(4) . . . . ?
C51 P5 C514 C513 -155.5(3) . . . . ?
C511 P5 C514 C513 -51.6(4) . . . . ?
Fe2 P5 C514 C513 76.6(4) . . . . ?
C51 C56 C55 C54 2.2(6) . . . . ?
Si2 C56 C55 C54 -174.1(3) . . . . ?
C41 P4 C414 C413 -156.6(4) . . . . ?
C411 P4 C414 C413 -50.6(4) . . . . ?
Fe2 P4 C414 C413 74.6(4) . . . . ?
C21 P2 C214 C213 -155.3(4) . . . . ?
C211 P2 C214 C213 -52.1(4) . . . . ?
Fe1 P2 C214 C213 76.8(4) . . . . ?
C52 C53 C54 C55 -0.1(7) . . . . ?
C56 C55 C54 C53 -2.0(7) . . . . ?
C36 C31 C32 C33 1.6(7) . . . . ?
P3 C31 C32 C33 -178.6(4) . . . . ?
C1N6 N6 C612 C611 174.6(4) . . . . ?
C613 N6 C612 C611 -63.7(5) . . . . ?
C66 C61 C62 C63 1.1(7) . . . . ?
P6 C61 C62 C63 -179.0(4) . . . . ?
C46 C41 C42 C43 -1.4(7) . . . . ?
P4 C41 C42 C43 179.3(4) . . . . ?
C21 C22 C23 C24 2.3(7) . . . . ?
C43 C44 C45 C46 -0.3(8) . . . . ?
C41 C46 C45 C44 0.3(7) . . . . ?
Si2 C46 C45 C44 -178.9(4) . . . . ?
C1N2 N2 C213 C214 68.1(6) . . . . ?
C212 N2 C213 C214 -61.3(6) . . . . ?
P2 C214 C213 N2 62.0(5) . . . . ?
C31 C36 C35 C34 -2.4(7) . . . . ?
Si1 C36 C35 C34 175.7(4) . . . . ?
C55 C56 C51 C52 -0.4(6) . . . . ?
Si2 C56 C51 C52 176.4(3) . . . . ?
C55 C56 C51 P5 -178.6(3) . . . . ?
Si2 C56 C51 P5 -1.8(4) . . . . ?
C53 C52 C51 C56 -1.7(7) . . . . ?
C53 C52 C51 P5 176.4(3) . . . . ?
C514 P5 C51 C56 -125.3(3) . . . . ?
C511 P5 C51 C56 135.2(3) . . . . ?
Fe2 P5 C51 C56 6.2(4) . . . . ?
C514 P5 C51 C52 56.5(4) . . . . ?
C511 P5 C51 C52 -43.0(4) . . . . ?
Fe2 P5 C51 C52 -172.0(3) . . . . ?
C1N5 N5 C513 C514 68.3(6) . . . . ?
C512 N5 C513 C514 -61.3(6) . . . . ?
P5 C514 C513 N5 61.4(5) . . . . ?
C26 C25 C24 C23 -1.1(7) . . . . ?
C22 C23 C24 C25 -0.7(7) . . . . ?
N6 C612 C611 P6 60.0(5) . . . . ?
C614 P6 C611 C612 -51.1(4) . . . . ?
C61 P6 C611 C612 -154.7(3) . . . . ?
Fe2 P6 C611 C612 78.8(4) . . . . ?
C11 P1 C111 C112 -154.1(4) . . . . ?
C114 P1 C111 C112 -50.5(4) . . . . ?
Fe1 P1 C111 C112 76.0(4) . . . . ?
C41 C42 C43 C44 1.4(8) . . . . ?
C45 C44 C43 C42 -0.6(8) . . . . ?
C14 C13 C12 C11 0.9(7) . . . . ?
C16 C11 C12 C13 -1.7(7) . . . . ?
P1 C11 C12 C13 177.2(4) . . . . ?
C61 C66 C65 C64 -1.6(7) . . . . ?
Si2 C66 C65 C64 175.2(4) . . . . ?
C36 C35 C34 C33 2.1(7) . . . . ?
C1N1 N1 C112 C111 165.3(6) . . . . ?
C113 N1 C112 C111 -68.9(7) . . . . ?
P1 C111 C112 N1 63.8(5) . . . . ?
C21 P2 C211 C212 154.0(4) . . . . ?
C214 P2 C211 C212 50.8(4) . . . . ?
Fe1 P2 C211 C212 -79.6(4) . . . . ?
C41 P4 C411 C412 154.1(4) . . . . ?
C414 P4 C411 C412 49.4(4) . . . . ?
Fe2 P4 C411 C412 -79.5(4) . . . . ?
C1N4 N4 C413 C414 68.7(6) . . . . ?
C412 N4 C413 C414 -61.6(6) . . . . ?
P4 C414 C413 N4 61.5(5) . . . . ?
C11 C16 C15 C14 -0.3(7) . . . . ?
Si1 C16 C15 C14 -179.9(4) . . . . ?
C61 C62 C63 C64 -0.8(8) . . . . ?
C1N4 N4 C412 C411 -71.9(6) . . . . ?
C413 N4 C412 C411 59.0(6) . . . . ?
P4 C411 C412 N4 -57.5(6) . . . . ?
C51 P5 C511 C512 153.8(4) . . . . ?
C514 P5 C511 C512 50.6(4) . . . . ?
Fe2 P5 C511 C512 -79.2(4) . . . . ?
C12 C13 C14 C15 0.1(8) . . . . ?
C16 C15 C14 C13 -0.5(7) . . . . ?
C66 C65 C64 C63 2.0(7) . . . . ?
C62 C63 C64 C65 -0.7(8) . . . . ?
C1N5 N5 C512 C511 -68.3(6) . . . . ?
C513 N5 C512 C511 61.2(6) . . . . ?
P5 C511 C512 N5 -60.4(5) . . . . ?
C31 C32 C33 C34 -1.9(7) . . . . ?
C35 C34 C33 C32 0.1(8) . . . . ?
C11 P1 C114 C113 151.8(5) . . . . ?
C111 P1 C114 C113 48.1(5) . . . . ?
Fe1 P1 C114 C113 -83.0(5) . . . . ?
C1N2 N2 C212 C211 -67.8(6) . . . . ?
C213 N2 C212 C211 61.0(6) . . . . ?
P2 C211 C212 N2 -60.4(5) . . . . ?
C1N1 N1 C113 C114 -168.9(6) . . . . ?
C112 N1 C113 C114 66.4(7) . . . . ?
P1 C114 C113 N1 -59.2(7) . . . . ?

_refine_diff_density_max         1.658
_refine_diff_density_min         -0.711
_refine_diff_density_rms         0.090

_shelxl_version_number           2013-3


_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_chemical_properties_physical    ', Air-sensitive,Moisture-sensitive'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_a14143_final
_database_code_depnum_ccdc_archive 'CCDC 1511371'
_audit_update_record             
;
2016-10-24 deposited with the CCDC.
2016-12-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        {[SiP(NMe)3]FeNH3}{BArF4}
_chemical_name_common            "Compound 3'"
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C69 H70 B F24 Fe N4 O P3 Si'
_chemical_formula_weight         1614.95

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   17.5105(12)
_cell_length_b                   20.6792(14)
_cell_length_c                   22.9097(16)
_cell_angle_alpha                102.798(3)
_cell_angle_beta                 94.824(3)
_cell_angle_gamma                111.770(3)
_cell_volume                     7385.0(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9683
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      27.19

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.453
_exptl_crystal_F_000             3304
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.391
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6691
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            227665
_diffrn_reflns_av_unetI/netI     0.0544
_diffrn_reflns_av_R_equivalents  0.0751
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         1.564
_diffrn_reflns_theta_max         28.430
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             37050
_reflns_number_gt                25291
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0630P)²+11.5800P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         37050
_refine_ls_number_parameters     2118
_refine_ls_number_restraints     2604
_refine_ls_R_factor_all          0.0929
_refine_ls_R_factor_gt           0.0549
_refine_ls_wR_factor_ref         0.1496
_refine_ls_wR_factor_gt          0.1287
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_restrained_S_all      0.986
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.71885(2) 0.51659(2) 0.62912(2) 0.01383(8) Uani 1 1 d . U . . .
Fe2 Fe 1.20838(2) 1.02662(2) 0.14715(2) 0.01401(8) Uani 1 1 d . U . . .
P1 P 0.58350(4) 0.50225(3) 0.61898(3) 0.01302(13) Uani 1 1 d . U . . .
P2 P 0.80611(4) 0.61409(4) 0.70501(3) 0.01505(13) Uani 1 1 d . U . . .
P4 P 1.28922(4) 1.12433(4) 0.22613(3) 0.01329(13) Uani 1 1 d . U . . .
P6 P 1.07013(4) 1.00301(4) 0.12694(3) 0.01391(13) Uani 1 1 d . U . . .
Si2 Si 1.21471(4) 1.11883(4) 0.10450(3) 0.01326(14) Uani 1 1 d . U . . .
P3 P 0.75958(4) 0.47653(4) 0.54157(3) 0.01785(14) Uani 1 1 d . U . . .
P5 P 1.26810(4) 0.99923(4) 0.06600(3) 0.01861(14) Uani 1 1 d . U . . .
Si1 Si 0.72765(4) 0.60722(4) 0.58430(3) 0.01270(14) Uani 1 1 d . U . . .
F086 F 1.08555(12) 0.72175(10) 0.82533(9) 0.0339(4) Uani 1 1 d . U . . .
F085 F 1.15878(13) 0.76338(10) 0.91500(8) 0.0358(4) Uani 1 1 d . U . . .
F976 F 1.14081(12) 0.68860(10) 1.13849(8) 0.0333(4) Uani 1 1 d . U . . .
F973 F 1.16684(13) 0.96449(11) 0.77836(8) 0.0363(4) Uani 1 1 d . U . . .
F883 F 0.88562(12) 0.74583(11) 0.44802(10) 0.0450(5) Uani 1 1 d . U . . .
F073 F 1.27313(12) 1.22759(9) 0.58942(10) 0.0414(5) Uani 1 1 d . U . . .
F072 F 1.22331(13) 1.18068(11) 0.49415(10) 0.0400(5) Uani 1 1 d . U . . .
F786 F 1.49813(12) 0.47932(12) 0.82878(9) 0.0421(5) Uani 1 1 d . U . . .
F071 F 1.33368(12) 1.17167(11) 0.53325(12) 0.0473(6) Uani 1 1 d . U . . .
F084 F 1.21846(13) 0.76348(12) 0.83738(12) 0.0516(6) Uani 1 1 d . U . . .
F986 F 0.98880(14) 0.34976(10) 1.07084(10) 0.0437(5) Uani 1 1 d . U . . .
F985 F 1.06699(13) 0.32674(10) 1.01127(11) 0.0438(5) Uani 1 1 d . U . . .
F975 F 1.01590(12) 0.61329(11) 1.13397(10) 0.0423(5) Uani 1 1 d . U . . .
F785 F 1.41190(15) 0.51548(13) 0.79179(10) 0.0502(6) Uani 1 1 d . U . . .
F784 F 1.37973(14) 0.40214(12) 0.77836(10) 0.0560(7) Uani 1 1 d . U . . .
F983 F 1.05399(16) 0.64037(11) 0.56652(11) 0.0559(6) Uani 1 1 d . U . . .
F076 F 1.06473(17) 0.40446(11) 0.75204(10) 0.0579(7) Uani 1 1 d . U . . .
F984 F 0.95546(15) 0.33430(11) 0.97637(11) 0.0584(7) Uani 1 1 d . U . . .
F974 F 1.11792(18) 0.61127(13) 1.19050(9) 0.0560(7) Uani 1 1 d . U . . .
F972 F 1.28525(13) 0.95854(15) 0.78780(10) 0.0626(8) Uani 1 1 d . U . . .
F873 F 1.24293(13) 0.85662(17) 0.31871(9) 0.0663(8) Uani 1 1 d . U . . .
F971 F 1.1815(2) 0.88183(13) 0.81268(9) 0.0685(8) Uani 1 1 d . U . . .
F872 F 1.13393(15) 0.87096(15) 0.28502(10) 0.0602(7) Uani 1 1 d . U . . .
N1 N 0.52719(14) 0.36064(12) 0.63811(10) 0.0182(5) Uani 1 1 d . U . . .
F886 F 1.51317(16) 0.87767(12) 1.01016(13) 0.0638(7) Uani 1 1 d . U . . .
F871 F 1.13270(17) 0.76571(15) 0.26803(10) 0.0665(8) Uani 1 1 d . U . . .
F075 F 0.99635(16) 0.46096(14) 0.72763(12) 0.0700(8) Uani 1 1 d . U . . .
F982 F 1.0523(2) 0.64775(12) 0.66015(12) 0.0754(9) Uani 1 1 d . U . . .
F981 F 1.15982(17) 0.64933(12) 0.62273(15) 0.0713(8) Uani 1 1 d . U . . .
N01 N 0.71320(17) 0.43612(15) 0.66745(14) 0.0266(6) Uani 1 1 d D U . . .
N6 N 1.01393(15) 0.85702(13) 0.13603(11) 0.0240(5) Uani 1 1 d . U . . .
F885 F 1.56217(17) 0.80919(14) 0.96083(14) 0.0774(9) Uani 1 1 d . U . . .
F783 F 1.52896(15) 0.88025(16) 0.47945(13) 0.0691(8) Uani 1 1 d . U . . .
F882 F 0.92454(14) 0.66038(13) 0.43296(18) 0.0863(11) Uani 1 1 d . U . . .
F782 F 1.45896(19) 0.80066(15) 0.52076(14) 0.0743(8) Uani 1 1 d . U . . .
F074 F 1.1108(2) 0.48044(15) 0.69988(11) 0.0913(12) Uani 1 1 d . U . . .
N02 N 1.19921(18) 0.94229(17) 0.18157(17) 0.0324(7) Uani 1 1 d D U . . .
F781 F 1.40214(17) 0.80612(19) 0.43894(13) 0.0900(11) Uani 1 1 d . U . . .
N2 N 0.77210(16) 0.53840(15) 0.79609(12) 0.0277(6) Uani 1 1 d . U . . .
F881 F 0.88133(14) 0.68993(19) 0.35902(10) 0.0938(12) Uani 1 1 d . U . . .
C41 C 1.33798(15) 1.20852(14) 0.20542(11) 0.0145(5) Uani 1 1 d . U . . .
C01B C 1.20233(16) 0.57661(14) 0.90491(11) 0.0151(5) Uani 1 1 d . U . . .
C36 C 0.72896(15) 0.57902(14) 0.49990(11) 0.0150(5) Uani 1 1 d . U . . .
C31 C 0.74330(16) 0.51638(14) 0.48044(12) 0.0173(5) Uani 1 1 d . U . . .
C91 C 1.17815(15) 0.86348(14) 0.59970(12) 0.0144(5) Uani 1 1 d . U . . .
C11 C 0.56498(15) 0.57887(14) 0.60471(11) 0.0144(5) Uani 1 1 d . U . . .
C26 C 0.82364(15) 0.69285(14) 0.62287(12) 0.0157(5) Uani 1 1 d . U . . .
C06B C 1.19425(15) 0.64159(14) 0.90618(11) 0.0150(5) Uani 1 1 d . U . . .
H06B H 1.2188 0.6808 0.9420 0.018 Uiso 1 1 calc R U . . .
C66 C 1.11446(16) 1.13396(14) 0.10310(11) 0.0146(5) Uani 1 1 d . U . . .
C96B C 1.13028(17) 0.46646(15) 0.99621(12) 0.0173(5) Uani 1 1 d . U . . .
H96B H 1.1371 0.4312 0.9652 0.021 Uiso 1 1 calc R U . . .
C46 C 1.30461(15) 1.20684(14) 0.14705(11) 0.0146(5) Uani 1 1 d . U . . .
C56 C 1.23340(16) 1.10009(15) 0.02372(11) 0.0174(5) Uani 1 1 d . U . . .
C65 C 1.10126(17) 1.19342(15) 0.09244(12) 0.0185(5) Uani 1 1 d . U . . .
H65 H 1.1464 1.2325 0.0858 0.022 Uiso 1 1 calc R U . . .
C95B C 1.06848(17) 0.44367(15) 1.03088(12) 0.0190(5) Uani 1 1 d . U . . .
C05B C 1.15166(16) 0.65102(14) 0.85699(12) 0.0161(5) Uani 1 1 d . U . . .
C05 C 1.08250(17) 1.03305(15) 0.58882(13) 0.0190(5) Uani 1 1 d . U . . .
C15 C 0.62525(16) 0.69280(14) 0.58040(11) 0.0167(5) Uani 1 1 d . U . . .
H15 H 0.6709 0.7286 0.5706 0.020 Uiso 1 1 calc R U . . .
C86 C 1.06403(16) 0.80898(14) 0.47274(12) 0.0167(5) Uani 1 1 d . U . . .
H86 H 1.0402 0.8050 0.5082 0.020 Uiso 1 1 calc R U . . .
C61 C 1.04645(16) 1.07731(14) 0.11271(11) 0.0149(5) Uani 1 1 d . U . . .
C16 C 0.63354(15) 0.63105(14) 0.59027(11) 0.0142(5) Uani 1 1 d . U . . .
C45 C 1.34110(17) 1.26810(15) 0.12638(12) 0.0185(5) Uani 1 1 d . U . . .
H45 H 1.3194 1.2682 0.0870 0.022 Uiso 1 1 calc R U . . .
C35 C 0.71609(16) 0.61369(15) 0.45618(12) 0.0195(5) Uani 1 1 d . U . . .
H35 H 0.7065 0.6566 0.4683 0.023 Uiso 1 1 calc R U . . .
C13 C 0.48386(17) 0.64967(16) 0.59808(12) 0.0210(6) Uani 1 1 d . U . . .
H13 H 0.4332 0.6561 0.6007 0.025 Uiso 1 1 calc R U . . .
C114 C 0.50709(17) 0.42354(14) 0.56016(12) 0.0193(5) Uani 1 1 d . U . . .
H11A H 0.4555 0.4317 0.5516 0.023 Uiso 1 1 calc R U . . .
H11B H 0.5301 0.4188 0.5222 0.023 Uiso 1 1 calc R U . . .
C02 C 1.22771(16) 1.04200(14) 0.54692(12) 0.0169(5) Uani 1 1 d . U . . .
H02 H 1.2776 1.0459 0.5317 0.020 Uiso 1 1 calc R U . . .
C64 C 1.02316(18) 1.19597(15) 0.09139(12) 0.0202(5) Uani 1 1 d . U . . .
H64 H 1.0154 1.2370 0.0847 0.024 Uiso 1 1 calc R U . . .
C02B C 1.16098(16) 0.51993(15) 0.85162(12) 0.0179(5) Uani 1 1 d . U . . .
H02B H 1.1632 0.4742 0.8489 0.021 Uiso 1 1 calc R U . . .
C14 C 0.55168(18) 0.70244(16) 0.58477(12) 0.0207(6) Uani 1 1 d . U . . .
H14 H 0.5474 0.7450 0.5787 0.025 Uiso 1 1 calc R U . . .
C06 C 1.10613(16) 0.97491(14) 0.58052(12) 0.0162(5) Uani 1 1 d . U . . .
H06 H 1.0709 0.9320 0.5893 0.019 Uiso 1 1 calc R U . . .
C614 C 1.00304(16) 0.92659(14) 0.06184(12) 0.0173(5) Uani 1 1 d . U . . .
H61A H 0.9463 0.9264 0.0560 0.021 Uiso 1 1 calc R U . . .
H61B H 1.0261 0.9327 0.0245 0.021 Uiso 1 1 calc R U . . .
C42 C 1.40408(17) 1.27021(15) 0.24258(12) 0.0190(5) Uani 1 1 d . U . . .
H42 H 1.4247 1.2713 0.2826 0.023 Uiso 1 1 calc R U . . .
C81 C 1.14804(16) 0.85587(13) 0.47944(11) 0.0140(5) Uani 1 1 d . U . . .
C03B C 1.11688(17) 0.52890(15) 0.80274(12) 0.0201(5) Uani 1 1 d . U . . .
C21 C 0.85744(16) 0.69604(14) 0.68147(12) 0.0172(5) Uani 1 1 d . U . . .
C08B C 1.15329(17) 0.72424(15) 0.85891(13) 0.0212(6) Uani 1 1 d . U . . .
C91B C 1.18216(16) 0.53920(14) 1.00568(11) 0.0161(5) Uani 1 1 d . U . . .
C71B C 1.29643(16) 0.50959(14) 0.94256(12) 0.0160(5) Uani 1 1 d . U . . .
C12 C 0.49008(16) 0.58799(15) 0.60755(12) 0.0197(5) Uani 1 1 d . U . . .
H12 H 0.4434 0.5518 0.6160 0.024 Uiso 1 1 calc R U . . .
C71 C 1.30348(16) 0.92814(14) 0.55243(12) 0.0153(5) Uani 1 1 d . U . . .
C85 C 1.01411(16) 0.76799(14) 0.41607(12) 0.0184(5) Uani 1 1 d . U . . .
N3 N 0.81484(18) 0.37789(15) 0.58578(14) 0.0355(6) Uani 1 1 d . U . . .
C44 C 1.40834(17) 1.32869(15) 0.16223(13) 0.0206(6) Uani 1 1 d . U . . .
H44 H 1.4333 1.3694 0.1471 0.025 Uiso 1 1 calc R U . . .
C04B C 1.11289(17) 0.59509(15) 0.80444(12) 0.0201(5) Uani 1 1 d . U . . .
H04B H 1.0844 0.6017 0.7706 0.024 Uiso 1 1 calc R U . . .
C96 C 1.14805(17) 0.78810(14) 0.58924(13) 0.0191(5) Uani 1 1 d . U . . .
H96 H 1.1374 0.7587 0.5487 0.023 Uiso 1 1 calc R U . . .
C25 C 0.85962(17) 0.75319(15) 0.60066(14) 0.0213(6) Uani 1 1 d . U . . .
H25 H 0.8384 0.7519 0.5607 0.026 Uiso 1 1 calc R U . . .
C81B C 1.33204(16) 0.64043(15) 1.00098(12) 0.0174(5) Uani 1 1 d . U . . .
C01 C 1.17929(15) 0.97704(13) 0.55982(11) 0.0136(5) Uani 1 1 d . U . . .
C51 C 1.26228(17) 1.04521(15) 0.00717(12) 0.0205(6) Uani 1 1 d . U . . .
C62 C 0.96694(17) 1.07873(15) 0.11030(12) 0.0195(5) Uani 1 1 d . U . . .
H62 H 0.9210 1.0392 0.1156 0.023 Uiso 1 1 calc R U . . .
C03 C 1.20499(17) 1.10019(15) 0.55575(13) 0.0192(5) Uani 1 1 d . U . . .
C75B C 1.38070(18) 0.46815(15) 0.87610(13) 0.0208(6) Uani 1 1 d . U . . .
C92B C 1.16752(17) 0.58831(15) 1.05146(12) 0.0183(5) Uani 1 1 d . U . . .
H92B H 1.2013 0.6385 1.0596 0.022 Uiso 1 1 calc R U . . .
C63 C 0.95629(18) 1.13874(16) 0.10001(13) 0.0218(6) Uani 1 1 d . U . . .
H63 H 0.9028 1.1407 0.0989 0.026 Uiso 1 1 calc R U . . .
C76B C 1.33386(17) 0.50864(14) 0.89053(12) 0.0179(5) Uani 1 1 d . U . . .
H76B H 1.3267 0.5367 0.8645 0.021 Uiso 1 1 calc R U . . .
C94B C 1.05498(17) 0.49345(16) 1.07545(12) 0.0199(5) Uani 1 1 d . U . . .
H94B H 1.0124 0.4782 1.0986 0.024 Uiso 1 1 calc R U . . .
C611 C 1.01109(18) 0.97481(15) 0.18663(12) 0.0203(5) Uani 1 1 d . U . . .
H61C H 1.0499 0.9936 0.2262 0.024 Uiso 1 1 calc R U . . .
H61D H 0.9689 0.9960 0.1904 0.024 Uiso 1 1 calc R U . . .
C72 C 1.36139(17) 0.98889(15) 0.59638(13) 0.0215(6) Uani 1 1 d . U . . .
H72 H 1.3419 1.0207 0.6210 0.026 Uiso 1 1 calc R U . . .
C93 C 1.18163(17) 0.87038(15) 0.70770(12) 0.0196(5) Uani 1 1 d . U . . .
C86B C 1.37679(17) 0.69360(15) 0.97356(13) 0.0215(6) Uani 1 1 d . U . . .
H86B H 1.3578 0.6881 0.9320 0.026 Uiso 1 1 calc R U . . .
C84 C 1.04556(18) 0.77250(16) 0.36329(12) 0.0216(6) Uani 1 1 d . U . . .
H84 H 1.0120 0.7438 0.3246 0.026 Uiso 1 1 calc R U . . .
C88 C 0.92687(18) 0.71612(17) 0.41372(14) 0.0262(6) Uani 1 1 d . U . . .
C92 C 1.19412(16) 0.90296(15) 0.66056(12) 0.0174(5) Uani 1 1 d . U . . .
H92 H 1.2144 0.9542 0.6700 0.021 Uiso 1 1 calc R U . . .
F884 F 1.4446(2) 0.80679(18) 0.92478(15) 0.1103(15) Uani 1 1 d . U . . .
C04 C 1.13196(17) 1.09671(15) 0.57675(13) 0.0199(5) Uani 1 1 d . U . . .
H04 H 1.1164 1.1367 0.5827 0.024 Uiso 1 1 calc R U . . .
C111 C 0.53013(19) 0.48303(15) 0.68290(13) 0.0224(6) Uani 1 1 d . U . . .
H11C H 0.5672 0.5163 0.7215 0.027 Uiso 1 1 calc R U . . .
H11D H 0.4788 0.4925 0.6789 0.027 Uiso 1 1 calc R U . . .
C94 C 1.15035(18) 0.79607(16) 0.69619(13) 0.0224(6) Uani 1 1 d . U . . .
H94 H 1.1408 0.7737 0.7284 0.027 Uiso 1 1 calc R U . . .
C72B C 1.30948(18) 0.46691(15) 0.97832(12) 0.0201(6) Uani 1 1 d . U . . .
H72B H 1.2853 0.4655 1.0139 0.024 Uiso 1 1 calc R U . . .
C95 C 1.13320(18) 0.75486(15) 0.63623(13) 0.0223(6) Uani 1 1 d . U . . .
C43 C 1.43920(17) 1.32971(15) 0.22053(13) 0.0199(5) Uani 1 1 d . U . . .
H43 H 1.4847 1.3716 0.2454 0.024 Uiso 1 1 calc R U . . .
C214 C 0.76328(18) 0.64680(16) 0.76999(12) 0.0229(6) Uani 1 1 d . U . . .
H21A H 0.8055 0.6940 0.7955 0.027 Uiso 1 1 calc R U . . .
H21B H 0.7134 0.6544 0.7549 0.027 Uiso 1 1 calc R U . . .
C55 C 1.22892(17) 1.13997(16) -0.01732(12) 0.0223(6) Uani 1 1 d . U . . .
H55 H 1.2087 1.1770 -0.0070 0.027 Uiso 1 1 calc R U . . .
C93B C 1.10529(17) 0.56612(15) 1.08536(12) 0.0191(5) Uani 1 1 d . U . . .
C411 C 1.37598(17) 1.11659(16) 0.27097(13) 0.0232(6) Uani 1 1 d . U . . .
H41A H 1.4013 1.0899 0.2431 0.028 Uiso 1 1 calc R U . . .
H41B H 1.4194 1.1657 0.2906 0.028 Uiso 1 1 calc R U . . .
C34 C 0.71721(17) 0.58609(17) 0.39546(13) 0.0241(6) Uani 1 1 d . U . . .
H34 H 0.7079 0.6099 0.3663 0.029 Uiso 1 1 calc R U . . .
C82B C 1.36517(18) 0.65130(16) 1.06191(13) 0.0224(6) Uani 1 1 d . U . . .
H82B H 1.3375 0.6164 1.0824 0.027 Uiso 1 1 calc R U . . .
C76 C 1.33670(18) 0.88329(16) 0.51884(13) 0.0222(6) Uani 1 1 d . U . . .
H76 H 1.2998 0.8405 0.4890 0.027 Uiso 1 1 calc R U . . .
C414 C 1.23840(19) 1.14859(15) 0.28904(12) 0.0213(6) Uani 1 1 d . U . . .
H41C H 1.2748 1.1976 0.3152 0.026 Uiso 1 1 calc R U . . .
H41D H 1.1851 1.1500 0.2725 0.026 Uiso 1 1 calc R U . . .
C33 C 0.73188(18) 0.52403(17) 0.37726(13) 0.0267(6) Uani 1 1 d . U . . .
H33 H 0.7324 0.5052 0.3356 0.032 Uiso 1 1 calc R U . . .
C98B C 1.02008(18) 0.36453(16) 1.02198(14) 0.0237(6) Uani 1 1 d . U . . .
C32 C 0.74578(18) 0.48941(17) 0.41940(13) 0.0253(6) Uani 1 1 d . U . . .
H32 H 0.7570 0.4474 0.4070 0.030 Uiso 1 1 calc R U . . .
C82 C 1.17773(17) 0.86090(15) 0.42496(12) 0.0191(5) Uani 1 1 d . U . . .
H82 H 1.2337 0.8931 0.4267 0.023 Uiso 1 1 calc R U . . .
C613 C 0.99711(19) 0.85428(15) 0.07167(13) 0.0227(6) Uani 1 1 d . U . . .
H61E H 0.9403 0.8170 0.0530 0.027 Uiso 1 1 calc R U . . .
H61F H 1.0376 0.8396 0.0506 0.027 Uiso 1 1 calc R U . . .
C22 C 0.92372(17) 0.75858(15) 0.71777(14) 0.0244(6) Uani 1 1 d . U . . .
H22 H 0.9454 0.7605 0.7578 0.029 Uiso 1 1 calc R U . . .
C24 C 0.92584(18) 0.81463(16) 0.63652(15) 0.0265(6) Uani 1 1 d . U . . .
H24 H 0.9498 0.8551 0.6209 0.032 Uiso 1 1 calc R U . . .
C78B C 1.41696(19) 0.46635(16) 0.81914(14) 0.0258(6) Uani 1 1 d . U . . .
C413 C 1.22078(18) 1.09479(16) 0.32734(13) 0.0230(6) Uani 1 1 d . U . . .
H41E H 1.1883 1.1066 0.3583 0.028 Uiso 1 1 calc R U . A 1
H41F H 1.1870 1.0453 0.3009 0.028 Uiso 1 1 calc R U . A 1
C83 C 1.12764(18) 0.82019(16) 0.36832(12) 0.0222(6) Uani 1 1 d . U . . .
C74B C 1.39314(19) 0.42642(17) 0.91263(14) 0.0262(6) Uani 1 1 d . U . . .
H74B H 1.4256 0.3989 0.9028 0.031 Uiso 1 1 calc R U . . .
C74 C 1.47767(18) 0.96006(18) 0.57050(15) 0.0288(7) Uani 1 1 d . U . . .
H74 H 1.5360 0.9713 0.5759 0.035 Uiso 1 1 calc R U . . .
C07B C 1.0754(2) 0.46837(17) 0.74597(14) 0.0308(7) Uani 1 1 d . U . . .
C311 C 0.70862(19) 0.37729(16) 0.50782(14) 0.0268(6) Uani 1 1 d . U . . .
H31A H 0.6552 0.3578 0.5223 0.032 Uiso 1 1 calc R U . . .
H31B H 0.6958 0.3666 0.4629 0.032 Uiso 1 1 calc R U . . .
C211 C 0.89019(17) 0.60087(16) 0.74842(13) 0.0240(6) Uani 1 1 d . U . . .
H21C H 0.9068 0.5660 0.7212 0.029 Uiso 1 1 calc R U . . .
H21D H 0.9397 0.6475 0.7631 0.029 Uiso 1 1 calc R U . . .
C612 C 0.96710(18) 0.89200(15) 0.17168(14) 0.0236(6) Uani 1 1 d . U . . .
H61G H 0.9620 0.8774 0.2100 0.028 Uiso 1 1 calc R U . . .
H61H H 0.9100 0.8757 0.1483 0.028 Uiso 1 1 calc R U . . .
C85B C 1.44810(18) 0.75415(17) 1.00531(15) 0.0293(7) Uani 1 1 d . U . . .
C23 C 0.95736(18) 0.81743(16) 0.69502(15) 0.0280(7) Uani 1 1 d . U . . .
H23 H 1.0023 0.8600 0.7195 0.034 Uiso 1 1 calc R U . . .
C73 C 1.44667(18) 1.00467(17) 0.60556(15) 0.0280(6) Uani 1 1 d . U . . .
C54 C 1.25381(19) 1.12584(18) -0.07336(13) 0.0293(7) Uani 1 1 d . U . . .
H54 H 1.2510 1.1534 -0.1009 0.035 Uiso 1 1 calc R U . . .
C1N1 C 0.5056(2) 0.28961(16) 0.64915(14) 0.0274(6) Uani 1 1 d . U . . .
H1N4 H 0.5194 0.2584 0.6168 0.041 Uiso 1 1 calc R U . . .
H1N5 H 0.4456 0.2678 0.6496 0.041 Uiso 1 1 calc R U . . .
H1N6 H 0.5373 0.2950 0.6885 0.041 Uiso 1 1 calc R U . . .
C83B C 1.43705(19) 0.71124(18) 1.09360(14) 0.0291(7) Uani 1 1 d . U . . .
C73B C 1.3567(2) 0.42623(17) 0.96386(14) 0.0258(6) Uani 1 1 d . U . . .
C75 C 1.42209(19) 0.89917(18) 0.52762(14) 0.0282(7) Uani 1 1 d . U . . .
C314 C 0.86812(19) 0.48583(19) 0.54419(15) 0.0312(7) Uani 1 1 d . U . . .
H31C H 0.8769 0.4689 0.5024 0.037 Uiso 1 1 calc R U . . .
H31D H 0.9062 0.5375 0.5607 0.037 Uiso 1 1 calc R U . . .
C07 C 1.25869(19) 1.16926(16) 0.54315(16) 0.0295(7) Uani 1 1 d . U . . .
C98 C 1.0999(2) 0.67391(18) 0.62215(15) 0.0338(7) Uani 1 1 d . U . . .
C52 C 1.28663(19) 1.03089(17) -0.04918(13) 0.0280(6) Uani 1 1 d . U . . .
H52 H 1.3059 0.9933 -0.0603 0.034 Uiso 1 1 calc R U . . .
C97B C 1.0951(2) 0.61991(17) 1.13675(13) 0.0260(6) Uani 1 1 d . U . . .
C53 C 1.28242(19) 1.07189(18) -0.08858(13) 0.0312(7) Uani 1 1 d . U . . .
H53 H 1.2996 1.0626 -0.1267 0.037 Uiso 1 1 calc R U . . .
C97 C 1.2032(2) 0.91765(18) 0.77117(13) 0.0273(6) Uani 1 1 d . U . . .
C84B C 1.47919(19) 0.76303(18) 1.06573(15) 0.0326(7) Uani 1 1 d . U . . .
H84B H 1.5284 0.8039 1.0873 0.039 Uiso 1 1 calc R U . . .
C213 C 0.7389(2) 0.59388(19) 0.80875(15) 0.0346(7) Uani 1 1 d . U . . .
H21E H 0.7588 0.6214 0.8522 0.041 Uiso 1 1 calc R U . . .
H21F H 0.6771 0.5700 0.8020 0.041 Uiso 1 1 calc R U . . .
C1N6 C 0.9948(2) 0.78365(17) 0.14186(16) 0.0327(7) Uani 1 1 d . U . . .
H1Z4 H 1.0057 0.7855 0.1850 0.049 Uiso 1 1 calc R U . . .
H1Z5 H 1.0300 0.7634 0.1199 0.049 Uiso 1 1 calc R U . . .
H1Z6 H 0.9357 0.7531 0.1246 0.049 Uiso 1 1 calc R U . . .
C113 C 0.4852(2) 0.35402(17) 0.57836(16) 0.0399(9) Uani 1 1 d . U . . .
H11E H 0.4240 0.3326 0.5771 0.048 Uiso 1 1 calc R U . . .
H11F H 0.4985 0.3197 0.5477 0.048 Uiso 1 1 calc R U . . .
B1 B 1.20254(17) 0.90596(15) 0.54682(13) 0.0127(5) Uani 1 1 d . U . . .
C88B C 1.4912(2) 0.8111(2) 0.97460(18) 0.0432(9) Uani 1 1 d . U . . .
B2 B 1.25215(18) 0.56604(16) 0.96335(13) 0.0153(5) Uani 1 1 d . U . . .
C313 C 0.8891(2) 0.4422(2) 0.58375(17) 0.0380(8) Uani 1 1 d . U . . .
H31E H 0.9317 0.4259 0.5678 0.046 Uiso 1 1 calc R U . . .
H31F H 0.9138 0.4739 0.6257 0.046 Uiso 1 1 calc R U . . .
C87 C 1.1599(2) 0.8281(2) 0.31087(14) 0.0392(8) Uani 1 1 d . U . . .
O1S1 O 1.3734(3) 0.7559(3) 0.7345(2) 0.1076(15) Uani 1 1 d . U . . .
C312 C 0.7643(2) 0.34009(19) 0.52486(17) 0.0394(8) Uani 1 1 d . U . . .
H31G H 0.7291 0.2895 0.5235 0.047 Uiso 1 1 calc R U . . .
H31H H 0.8017 0.3390 0.4948 0.047 Uiso 1 1 calc R U . . .
C412 C 1.3498(2) 1.0787(2) 0.31905(17) 0.0440(9) Uani 1 1 d . U . . .
H41G H 1.3208 1.0263 0.2984 0.053 Uiso 1 1 calc R U . B 1
H41H H 1.4014 1.0854 0.3455 0.053 Uiso 1 1 calc R U . B 1
C1N2 C 0.7473(2) 0.4919(2) 0.83721(17) 0.0436(9) Uani 1 1 d . U . . .
H1N7 H 0.7696 0.4545 0.8284 0.065 Uiso 1 1 calc R U . . .
H1N8 H 0.6862 0.4689 0.8311 0.065 Uiso 1 1 calc R U . . .
H1N9 H 0.7696 0.5213 0.8795 0.065 Uiso 1 1 calc R U . . .
C78 C 1.4531(2) 0.8476(2) 0.49180(19) 0.0477(10) Uani 1 1 d . U . . .
C1N3 C 0.8408(3) 0.3298(2) 0.61266(19) 0.0475(10) Uani 1 1 d . U . . .
H1NX H 0.8744 0.3567 0.6534 0.071 Uiso 1 1 calc R U . . .
H1NY H 0.8741 0.3113 0.5869 0.071 Uiso 1 1 calc R U . . .
H1NZ H 0.7911 0.2892 0.6158 0.071 Uiso 1 1 calc R U . . .
C212 C 0.8633(2) 0.5731(3) 0.8021(2) 0.0532(11) Uani 1 1 d . U . . .
H21G H 0.8875 0.5378 0.8067 0.064 Uiso 1 1 calc R U . . .
H21H H 0.8860 0.6140 0.8395 0.064 Uiso 1 1 calc R U . . .
C3S1 C 1.3477(3) 0.6772(3) 0.7296(2) 0.0682(13) Uani 1 1 d . U . . .
H3S1 H 1.2919 0.6512 0.7031 0.082 Uiso 1 1 calc R U . . .
H3S2 H 1.3870 0.6614 0.7077 0.082 Uiso 1 1 calc R U . . .
C112 C 0.5072(4) 0.40708(19) 0.68565(19) 0.0623(15) Uani 1 1 d . U . . .
H11G H 0.5356 0.4082 0.7253 0.075 Uiso 1 1 calc R U . . .
H11H H 0.4462 0.3850 0.6848 0.075 Uiso 1 1 calc R U . . .
C3S2 C 1.2229(3) 0.2641(2) 0.8058(3) 0.0628(13) Uani 1 1 d . U . . .
H3S3 H 1.1897 0.2364 0.8317 0.075 Uiso 1 1 calc R U . . .
H3S4 H 1.2792 0.2959 0.8302 0.075 Uiso 1 1 calc R U . . .
C2S1 C 1.3758(3) 0.7835(3) 0.6819(3) 0.0772(16) Uani 1 1 d . U . . .
H2S1 H 1.3205 0.7553 0.6549 0.093 Uiso 1 1 calc R U . . .
H2S2 H 1.4173 0.7715 0.6600 0.093 Uiso 1 1 calc R U . . .
C4S1 C 1.3432(3) 0.6523(3) 0.7822(3) 0.0695(15) Uani 1 1 d . U . . .
H4S1 H 1.3982 0.6754 0.8089 0.104 Uiso 1 1 calc R U . . .
H4S2 H 1.3260 0.5997 0.7705 0.104 Uiso 1 1 calc R U . . .
H4S3 H 1.3022 0.6644 0.8038 0.104 Uiso 1 1 calc R U . . .
C4S2 C 1.1812(3) 0.3096(3) 0.7867(3) 0.0674(13) Uani 1 1 d . U . . .
H4S4 H 1.2134 0.3364 0.7604 0.101 Uiso 1 1 calc R U . . .
H4S5 H 1.1786 0.3439 0.8229 0.101 Uiso 1 1 calc R U . . .
H4S6 H 1.1244 0.2783 0.7644 0.101 Uiso 1 1 calc R U . . .
C1S2 C 1.2913(4) 0.1221(3) 0.7200(2) 0.0806(17) Uani 1 1 d . U . . .
H1S1 H 1.2415 0.0891 0.6894 0.121 Uiso 1 1 calc R U . . .
H1S2 H 1.3165 0.0939 0.7375 0.121 Uiso 1 1 calc R U . . .
H1S3 H 1.3318 0.1536 0.7007 0.121 Uiso 1 1 calc R U . . .
O1S2 O 1.2308(4) 0.2119(4) 0.7507(4) 0.191(3) Uani 1 1 d . U . . .
C1S1 C 1.3945(3) 0.8588(3) 0.6874(3) 0.0820(18) Uani 1 1 d . U . . .
H1S4 H 1.3513 0.8717 0.7052 0.123 Uiso 1 1 calc R U . . .
H1S5 H 1.3957 0.8673 0.6470 0.123 Uiso 1 1 calc R U . . .
H1S6 H 1.4491 0.8886 0.7137 0.123 Uiso 1 1 calc R U . . .
C2S2 C 1.2686(4) 0.1642(4) 0.7660(3) 0.100(2) Uani 1 1 d . U . . .
H2S3 H 1.3195 0.1945 0.7974 0.121 Uiso 1 1 calc R U . . .
H2S4 H 1.2291 0.1309 0.7853 0.121 Uiso 1 1 calc R U . . .
N4 N 1.2982(2) 1.0973(2) 0.35727(17) 0.0224(11) Uani 0.658(8) 1 d . U P C 1
C1N4 C 1.2793(4) 1.0536(4) 0.4014(3) 0.0331(13) Uani 0.658(8) 1 d . U P C 1
H1ND H 1.2433 1.0681 0.4272 0.050 Uiso 0.658(8) 1 calc R U P C 1
H1NE H 1.3315 1.0616 0.4268 0.050 Uiso 0.658(8) 1 calc R U P C 1
H1NF H 1.2504 1.0022 0.3793 0.050 Uiso 0.658(8) 1 calc R U P C 1
N4B N 1.2721(5) 1.0528(4) 0.3244(3) 0.022(2) Uani 0.342(8) 1 d . U P C 2
C2N4 C 1.2613(8) 1.0156(7) 0.3730(5) 0.038(3) Uani 0.342(8) 1 d . U P C 2
H1Z8 H 1.2021 0.9961 0.3765 0.058 Uiso 0.342(8) 1 calc R U P C 2
H2N4 H 1.2946 1.0501 0.4117 0.058 Uiso 0.342(8) 1 calc R U P C 2
H2N3 H 1.2799 0.9759 0.3631 0.058 Uiso 0.342(8) 1 calc R U P C 2
H1N1 H 0.662(3) 0.403(2) 0.6598(19) 0.050(12) Uiso 1 1 d . . . . .
H1N2 H 1.148(3) 0.906(2) 0.1747(18) 0.043(11) Uiso 1 1 d . . . . .
H2N2 H 1.209(3) 0.950(2) 0.219(2) 0.048(13) Uiso 1 1 d . . . . .
H3N1 H 0.724(3) 0.453(2) 0.707(2) 0.045(12) Uiso 1 1 d . . . . .
H2N1 H 0.7589(16) 0.4147(17) 0.6719(15) 0.026(8) Uiso 1 1 d D . . . .
H3N2 H 1.237(3) 0.918(2) 0.171(2) 0.082(16) Uiso 1 1 d D . . . .
F776 F 1.3626(10) 0.4047(8) 1.0610(5) 0.079(4) Uani 0.496(18) 1 d D U P D 1
F774 F 1.4484(6) 0.3849(8) 1.0113(6) 0.078(3) Uani 0.496(18) 1 d D U P D 1
F775 F 1.3213(10) 0.3160(4) 0.9844(4) 0.087(5) Uani 0.496(18) 1 d D U P D 1
C77B C 1.3731(7) 0.3842(7) 1.0051(7) 0.030(2) Uani 0.496(18) 1 d D U P D 1
F77A F 1.3906(10) 0.4134(7) 1.0583(5) 0.088(4) Uani 0.504(18) 1 d D U P D 2
F77B F 1.4017(11) 0.3381(8) 0.9843(6) 0.096(5) Uani 0.504(18) 1 d D U P D 2
F77C F 1.2841(5) 0.3292(6) 1.0044(6) 0.079(3) Uani 0.504(18) 1 d D U P D 2
C77F C 1.3574(9) 0.3749(8) 1.0021(7) 0.044(3) Uani 0.504(18) 1 d D U P D 2
F876 F 1.5104(3) 0.7868(2) 1.19118(17) 0.0692(15) Uani 0.818(9) 1 d . U P E 1
F875 F 1.5153(5) 0.6847(4) 1.1661(2) 0.094(2) Uani 0.818(9) 1 d . U P E 1
F874 F 1.4046(2) 0.6953(4) 1.18931(16) 0.100(2) Uani 0.818(9) 1 d . U P E 1
C87B C 1.4675(5) 0.7190(5) 1.1610(2) 0.0353(15) Uani 0.818(9) 1 d . U P E 1
F87A F 1.5574(13) 0.7560(19) 1.1670(12) 0.128(10) Uani 0.182(9) 1 d . U P E 2
F87B F 1.450(2) 0.7524(18) 1.1925(8) 0.099(8) Uani 0.182(9) 1 d . U P E 2
F87C F 1.4609(18) 0.6607(11) 1.1678(10) 0.079(8) Uani 0.182(9) 1 d . U P E 2
C87Z C 1.470(3) 0.716(3) 1.1444(14) 0.047(6) Uani 0.182(9) 1 d . U P E 2
F082 F 1.0058(10) 1.0237(13) 0.6667(5) 0.072(4) Uani 0.52(3) 1 d D U P F 1
F081 F 0.9739(9) 1.0739(9) 0.6015(12) 0.077(4) Uani 0.52(3) 1 d D U P F 1
F083 F 0.9351(8) 0.9622(5) 0.5773(6) 0.034(2) Uani 0.52(3) 1 d D U P F 1
C08 C 0.9982(9) 1.0256(11) 0.6079(8) 0.019(3) Uani 0.52(3) 1 d D U P F 1
F08A F 0.9405(11) 0.9817(15) 0.5805(8) 0.080(4) Uani 0.48(3) 1 d D U P F 2
F08B F 1.0049(10) 1.0076(7) 0.6672(6) 0.040(2) Uani 0.48(3) 1 d D U P F 2
F08C F 1.0011(14) 1.0914(7) 0.6337(12) 0.076(5) Uani 0.48(3) 1 d D U P F 2
C08Z C 1.0111(13) 1.0282(12) 0.6187(9) 0.031(3) Uani 0.48(3) 1 d D U P F 2
F773 F 1.4864(9) 1.1276(7) 0.6627(7) 0.051(3) Uani 0.59(3) 1 d D U P G 1
F772 F 1.4920(14) 1.0556(5) 0.7140(5) 0.089(5) Uani 0.59(3) 1 d D U P G 1
F771 F 1.5824(5) 1.0886(7) 0.6579(11) 0.088(5) Uani 0.59(3) 1 d D U P G 1
C77 C 1.5025(6) 1.0692(5) 0.6605(6) 0.038(2) Uani 0.59(3) 1 d D U P G 1
F77D F 1.4811(11) 1.1187(11) 0.6682(10) 0.068(6) Uani 0.41(3) 1 d D U P G 2
F77E F 1.5319(15) 1.0512(7) 0.6976(10) 0.084(5) Uani 0.41(3) 1 d D U P G 2
F77F F 1.5804(8) 1.0976(9) 0.6295(10) 0.073(4) Uani 0.41(3) 1 d D U P G 2
C77Z C 1.5084(11) 1.0672(11) 0.6473(9) 0.054(6) Uiso 0.41(3) 1 d D U P G 2
C514 C 1.3778(10) 1.0170(9) 0.0820(7) 0.029(2) Uani 0.741(9) 1 d . U P H 1
H51C H 1.3978 1.0072 0.0432 0.034 Uiso 0.741(9) 1 calc R U P H 1
H51D H 1.4099 1.0687 0.1039 0.034 Uiso 0.741(9) 1 calc R U P H 1
C513 C 1.3943(3) 0.9698(3) 0.1209(3) 0.0341(12) Uani 0.741(9) 1 d . U P H 1
H51E H 1.4432 0.9596 0.1106 0.041 Uiso 0.741(9) 1 calc R U P H 1
H51F H 1.4076 0.9965 0.1645 0.041 Uiso 0.741(9) 1 calc R U P H 1
C512 C 1.2858(4) 0.8673(3) 0.0460(2) 0.0389(14) Uani 0.741(9) 1 d . U P H 1
H51G H 1.2513 0.8151 0.0389 0.047 Uiso 0.741(9) 1 calc R U P H 1
H51H H 1.3320 0.8724 0.0229 0.047 Uiso 0.741(9) 1 calc R U P H 1
C511 C 1.2320(12) 0.9039(11) 0.0237(10) 0.028(2) Uani 0.741(9) 1 d . U P H 1
H51A H 1.1734 0.8778 0.0277 0.033 Uiso 0.741(9) 1 calc R U P H 1
H51B H 1.2330 0.9005 -0.0200 0.033 Uiso 0.741(9) 1 calc R U P H 1
C1N5 C 1.3405(13) 0.8523(9) 0.1431(9) 0.054(3) Uani 0.741(9) 1 d . U P H 1
H1NA H 1.3643 0.8792 0.1859 0.081 Uiso 0.741(9) 1 calc R U P H 1
H1NB H 1.3813 0.8366 0.1244 0.081 Uiso 0.741(9) 1 calc R U P H 1
H1NC H 1.2895 0.8098 0.1408 0.081 Uiso 0.741(9) 1 calc R U P H 1
N5 N 1.3197(8) 0.8998(7) 0.1100(6) 0.0313(18) Uani 0.741(9) 1 d . U P H 1
C51R C 1.2347(9) 0.8527(7) 0.0661(6) 0.032(3) Uani 0.259(9) 1 d . U P H 2
H51I H 1.2443 0.8117 0.0412 0.038 Uiso 0.259(9) 1 calc R U P H 2
H51J H 1.1834 0.8324 0.0828 0.038 Uiso 0.259(9) 1 calc R U P H 2
C51S C 1.3790(10) 0.9359(10) 0.0938(10) 0.040(3) Uani 0.259(9) 1 d . U P H 2
H51K H 1.3769 0.9041 0.0539 0.048 Uiso 0.259(9) 1 calc R U P H 2
H51L H 1.4319 0.9457 0.1204 0.048 Uiso 0.259(9) 1 calc R U P H 2
C51T C 1.221(4) 0.898(3) 0.025(3) 0.028(6) Uani 0.259(9) 1 d . U P H 2
H51M H 1.1601 0.8823 0.0110 0.034 Uiso 0.259(9) 1 calc R U P H 2
H51N H 1.2464 0.8900 -0.0114 0.034 Uiso 0.259(9) 1 calc R U P H 2
C51U C 1.382(3) 1.008(3) 0.084(2) 0.029(5) Uani 0.259(9) 1 d . U P H 2
H51O H 1.4109 1.0189 0.0503 0.035 Uiso 0.259(9) 1 calc R U P H 2
H51P H 1.4121 1.0479 0.1216 0.035 Uiso 0.259(9) 1 calc R U P H 2
N5Z N 1.311(2) 0.897(2) 0.1201(16) 0.036(5) Uani 0.259(9) 1 d . U P H 2
C1NZ C 1.334(4) 0.842(3) 0.134(2) 0.056(8) Uani 0.259(9) 1 d . U P H 2
H1NG H 1.2921 0.8128 0.1542 0.085 Uiso 0.259(9) 1 calc R U P H 2
H1NH H 1.3887 0.8643 0.1614 0.085 Uiso 0.259(9) 1 calc R U P H 2
H1NI H 1.3376 0.8103 0.0965 0.085 Uiso 0.259(9) 1 calc R U P H 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N01 2.022(3) . ?
Fe1 P1 2.2616(8) . ?
Fe1 P2 2.2666(8) . ?
Fe1 P3 2.2717(8) . ?
Fe1 Si1 2.2925(8) . ?
Fe2 N02 2.028(3) . ?
Fe2 P6 2.2688(8) . ?
Fe2 P5 2.2739(8) . ?
Fe2 P4 2.2778(8) . ?
Fe2 Si2 2.3002(8) . ?
P1 C11 1.821(3) . ?
P1 C114 1.834(3) . ?
P1 C111 1.841(3) . ?
P2 C21 1.824(3) . ?
P2 C214 1.831(3) . ?
P2 C211 1.845(3) . ?
P4 C41 1.821(3) . ?
P4 C414 1.830(3) . ?
P4 C411 1.838(3) . ?
P6 C61 1.820(3) . ?
P6 C614 1.840(3) . ?
P6 C611 1.850(3) . ?
Si2 C56 1.887(3) . ?
Si2 C46 1.890(3) . ?
Si2 C66 1.893(3) . ?
P3 C31 1.828(3) . ?
P3 C314 1.832(3) . ?
P3 C311 1.852(3) . ?
P5 C514 1.806(16) . ?
P5 C51 1.829(3) . ?
P5 C511 1.83(2) . ?
P5 C51T 1.91(6) . ?
P5 C51U 1.93(5) . ?
Si1 C16 1.894(3) . ?
Si1 C26 1.895(3) . ?
Si1 C36 1.897(3) . ?
F086 C08B 1.336(3) . ?
F085 C08B 1.333(3) . ?
F976 C97B 1.336(4) . ?
F973 C97 1.333(3) . ?
F883 C88 1.314(4) . ?
F073 C07 1.343(4) . ?
F072 C07 1.345(4) . ?
F786 C78B 1.334(4) . ?
F071 C07 1.336(3) . ?
F084 C08B 1.338(3) . ?
F986 C98B 1.333(3) . ?
F985 C98B 1.331(3) . ?
F975 C97B 1.337(4) . ?
F785 C78B 1.331(4) . ?
F784 C78B 1.329(4) . ?
F983 C98 1.332(4) . ?
F076 C07B 1.305(4) . ?
F984 C98B 1.323(4) . ?
F974 C97B 1.332(4) . ?
F972 C97 1.337(4) . ?
F873 C87 1.330(4) . ?
F971 C97 1.327(4) . ?
F872 C87 1.353(5) . ?
N1 C112 1.443(4) . ?
N1 C113 1.451(4) . ?
N1 C1N1 1.461(4) . ?
F886 C88B 1.328(4) . ?
F871 C87 1.326(4) . ?
F075 C07B 1.353(4) . ?
F982 C98 1.319(4) . ?
F981 C98 1.326(4) . ?
N6 C613 1.463(4) . ?
N6 C1N6 1.467(4) . ?
N6 C612 1.467(4) . ?
F885 C88B 1.321(4) . ?
F783 C78 1.335(5) . ?
F882 C88 1.311(4) . ?
F782 C78 1.319(5) . ?
F074 C07B 1.294(4) . ?
F781 C78 1.337(5) . ?
N2 C213 1.454(4) . ?
N2 C212 1.468(4) . ?
N2 C1N2 1.470(4) . ?
F881 C88 1.308(4) . ?
C41 C42 1.396(4) . ?
C41 C46 1.401(3) . ?
C01B C06B 1.397(4) . ?
C01B C02B 1.406(4) . ?
C01B B2 1.636(4) . ?
C36 C31 1.394(4) . ?
C36 C35 1.403(4) . ?
C31 C32 1.397(4) . ?
C91 C92 1.396(4) . ?
C91 C96 1.403(4) . ?
C91 B1 1.644(4) . ?
C11 C12 1.397(4) . ?
C11 C16 1.407(3) . ?
C26 C21 1.398(4) . ?
C26 C25 1.402(4) . ?
C06B C05B 1.388(4) . ?
C66 C65 1.400(4) . ?
C66 C61 1.401(4) . ?
C96B C91B 1.394(4) . ?
C96B C95B 1.399(4) . ?
C46 C45 1.398(4) . ?
C56 C55 1.396(4) . ?
C56 C51 1.398(4) . ?
C65 C64 1.386(4) . ?
C95B C94B 1.383(4) . ?
C95B C98B 1.494(4) . ?
C05B C04B 1.382(4) . ?
C05B C08B 1.495(4) . ?
C05 C04 1.384(4) . ?
C05 C06 1.391(4) . ?
C05 C08Z 1.46(2) . ?
C05 C08 1.537(13) . ?
C15 C14 1.383(4) . ?
C15 C16 1.401(4) . ?
C86 C85 1.393(4) . ?
C86 C81 1.402(4) . ?
C61 C62 1.400(4) . ?
C45 C44 1.385(4) . ?
C35 C34 1.387(4) . ?
C13 C12 1.381(4) . ?
C13 C14 1.393(4) . ?
C114 C113 1.507(4) . ?
C02 C03 1.381(4) . ?
C02 C01 1.409(3) . ?
C64 C63 1.388(4) . ?
C02B C03B 1.392(4) . ?
C06 C01 1.392(3) . ?
C614 C613 1.528(4) . ?
C42 C43 1.383(4) . ?
C81 C82 1.402(4) . ?
C81 B1 1.636(4) . ?
C03B C04B 1.388(4) . ?
C03B C07B 1.494(4) . ?
C21 C22 1.400(4) . ?
C91B C92B 1.401(4) . ?
C91B B2 1.638(4) . ?
C71B C72B 1.393(4) . ?
C71B C76B 1.408(3) . ?
C71B B2 1.636(4) . ?
C71 C72 1.394(4) . ?
C71 C76 1.396(4) . ?
C71 B1 1.639(4) . ?
C85 C84 1.378(4) . ?
C85 C88 1.494(4) . ?
N3 C1N3 1.460(4) . ?
N3 C312 1.462(4) . ?
N3 C313 1.489(5) . ?
C44 C43 1.391(4) . ?
C96 C95 1.393(4) . ?
C25 C24 1.385(4) . ?
C81B C82B 1.401(4) . ?
C81B C86B 1.403(4) . ?
C81B B2 1.637(4) . ?
C01 B1 1.639(4) . ?
C51 C52 1.398(4) . ?
C62 C63 1.387(4) . ?
C03 C04 1.387(4) . ?
C03 C07 1.497(4) . ?
C75B C76B 1.384(4) . ?
C75B C74B 1.386(4) . ?
C75B C78B 1.498(4) . ?
C92B C93B 1.389(4) . ?
C94B C93B 1.385(4) . ?
C611 C612 1.536(4) . ?
C72 C73 1.391(4) . ?
C93 C94 1.379(4) . ?
C93 C92 1.386(4) . ?
C93 C97 1.489(4) . ?
C86B C85B 1.393(4) . ?
C84 C83 1.386(4) . ?
F884 C88B 1.311(5) . ?
C111 C112 1.487(4) . ?
C94 C95 1.388(4) . ?
C72B C73B 1.393(4) . ?
C95 C98 1.501(4) . ?
C214 C213 1.522(4) . ?
C55 C54 1.395(4) . ?
C93B C97B 1.502(4) . ?
C411 C412 1.497(4) . ?
C34 C33 1.383(4) . ?
C82B C83B 1.392(4) . ?
C76 C75 1.393(4) . ?
C414 C413 1.525(4) . ?
C33 C32 1.378(4) . ?
C82 C83 1.392(4) . ?
C22 C23 1.379(4) . ?
C24 C23 1.386(5) . ?
C413 N4 1.445(5) . ?
C413 N4B 1.459(8) . ?
C83 C87 1.493(4) . ?
C74B C73B 1.382(4) . ?
C74 C75 1.371(5) . ?
C74 C73 1.381(5) . ?
C311 C312 1.524(4) . ?
C211 C212 1.507(5) . ?
C85B C84B 1.390(5) . ?
C85B C88B 1.500(5) . ?
C73 C77Z 1.41(2) . ?
C73 C77 1.549(11) . ?
C54 C53 1.374(5) . ?
C83B C87Z 1.22(4) . ?
C83B C84B 1.377(5) . ?
C83B C87B 1.544(6) . ?
C73B C77B 1.496(17) . ?
C73B C77F 1.522(17) . ?
C75 C78 1.491(5) . ?
C314 C313 1.524(5) . ?
C52 C53 1.383(5) . ?
O1S1 C2S1 1.441(7) . ?
O1S1 C3S1 1.493(6) . ?
C412 N4B 1.292(8) . ?
C412 N4 1.404(5) . ?
C3S1 C4S1 1.409(7) . ?
C3S2 C4S2 1.498(7) . ?
C3S2 O1S2 1.523(8) . ?
C2S1 C1S1 1.441(7) . ?
C1S2 C2S2 1.396(8) . ?
O1S2 C2S2 1.462(9) . ?
N4 C1N4 1.478(6) . ?
N4B C2N4 1.474(11) . ?
F776 C77B 1.307(12) . ?
F774 C77B 1.307(12) . ?
F775 C77B 1.311(12) . ?
F77A C77F 1.305(12) . ?
F77B C77F 1.305(12) . ?
F77C C77F 1.295(14) . ?
F876 C87B 1.308(9) . ?
F875 C87B 1.296(9) . ?
F874 C87B 1.318(9) . ?
F87A C87Z 1.43(5) . ?
F87B C87Z 1.33(4) . ?
F87C C87Z 1.34(5) . ?
F082 C08 1.353(15) . ?
F081 C08 1.254(18) . ?
F083 C08 1.349(18) . ?
F08A C08Z 1.334(18) . ?
F08B C08Z 1.27(2) . ?
F08C C08Z 1.36(2) . ?
F773 C77 1.330(9) . ?
F772 C77 1.331(12) . ?
F771 C77 1.315(9) . ?
F77D C77Z 1.335(14) . ?
F77E C77Z 1.340(15) . ?
F77F C77Z 1.328(15) . ?
C514 C513 1.542(12) . ?
C513 N5 1.498(13) . ?
C512 N5 1.441(14) . ?
C512 C511 1.53(2) . ?
C1N5 N5 1.491(18) . ?
C51R C51T 1.53(7) . ?
C51R N5Z 1.57(4) . ?
C51S N5Z 1.44(3) . ?
C51S C51U 1.54(4) . ?
N5Z C1NZ 1.44(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N01 Fe1 P1 100.13(8) . . ?
N01 Fe1 P2 100.21(9) . . ?
P1 Fe1 P2 114.04(3) . . ?
N01 Fe1 P3 98.65(9) . . ?
P1 Fe1 P3 115.22(3) . . ?
P2 Fe1 P3 122.45(3) . . ?
N01 Fe1 Si1 178.56(9) . . ?
P1 Fe1 Si1 81.02(3) . . ?
P2 Fe1 Si1 80.05(3) . . ?
P3 Fe1 Si1 80.05(3) . . ?
N02 Fe2 P6 98.24(8) . . ?
N02 Fe2 P5 98.95(10) . . ?
P6 Fe2 P5 116.60(3) . . ?
N02 Fe2 P4 102.66(11) . . ?
P6 Fe2 P4 117.10(3) . . ?
P5 Fe2 P4 117.51(3) . . ?
N02 Fe2 Si2 177.55(11) . . ?
P6 Fe2 Si2 80.29(3) . . ?
P5 Fe2 Si2 80.06(3) . . ?
P4 Fe2 Si2 79.77(3) . . ?
C11 P1 C114 104.43(12) . . ?
C11 P1 C111 104.38(13) . . ?
C114 P1 C111 96.28(13) . . ?
C11 P1 Fe1 114.69(9) . . ?
C114 P1 Fe1 117.60(10) . . ?
C111 P1 Fe1 117.00(10) . . ?
C21 P2 C214 102.26(13) . . ?
C21 P2 C211 105.95(13) . . ?
C214 P2 C211 97.38(14) . . ?
C21 P2 Fe1 114.99(9) . . ?
C214 P2 Fe1 118.43(10) . . ?
C211 P2 Fe1 115.48(10) . . ?
C41 P4 C414 103.84(12) . . ?
C41 P4 C411 104.27(12) . . ?
C414 P4 C411 97.82(14) . . ?
C41 P4 Fe2 115.03(9) . . ?
C414 P4 Fe2 116.86(10) . . ?
C411 P4 Fe2 116.71(10) . . ?
C61 P6 C614 102.40(12) . . ?
C61 P6 C611 105.54(12) . . ?
C614 P6 C611 97.97(13) . . ?
C61 P6 Fe2 115.07(9) . . ?
C614 P6 Fe2 118.65(9) . . ?
C611 P6 Fe2 114.94(10) . . ?
C56 Si2 C46 105.30(11) . . ?
C56 Si2 C66 107.49(11) . . ?
C46 Si2 C66 108.41(11) . . ?
C56 Si2 Fe2 112.09(9) . . ?
C46 Si2 Fe2 111.69(8) . . ?
C66 Si2 Fe2 111.55(8) . . ?
C31 P3 C314 103.01(14) . . ?
C31 P3 C311 105.73(13) . . ?
C314 P3 C311 97.43(15) . . ?
C31 P3 Fe1 115.12(9) . . ?
C314 P3 Fe1 119.07(11) . . ?
C311 P3 Fe1 114.22(11) . . ?
C514 P5 C51 103.2(4) . . ?
C514 P5 C511 96.7(9) . . ?
C51 P5 C511 104.1(7) . . ?
C51 P5 C51T 106(2) . . ?
C51 P5 C51U 108.1(14) . . ?
C51T P5 C51U 96(2) . . ?
C514 P5 Fe2 116.7(5) . . ?
C51 P5 Fe2 115.57(9) . . ?
C511 P5 Fe2 117.8(7) . . ?
C51T P5 Fe2 113(2) . . ?
C51U P5 Fe2 116.3(16) . . ?
C16 Si1 C26 106.98(11) . . ?
C16 Si1 C36 105.99(11) . . ?
C26 Si1 C36 109.68(11) . . ?
C16 Si1 Fe1 111.02(8) . . ?
C26 Si1 Fe1 111.19(9) . . ?
C36 Si1 Fe1 111.74(9) . . ?
C112 N1 C113 111.6(3) . . ?
C112 N1 C1N1 109.9(2) . . ?
C113 N1 C1N1 110.8(2) . . ?
C613 N6 C1N6 109.5(2) . . ?
C613 N6 C612 111.2(2) . . ?
C1N6 N6 C612 111.8(2) . . ?
C213 N2 C212 109.2(3) . . ?
C213 N2 C1N2 109.7(3) . . ?
C212 N2 C1N2 112.1(3) . . ?
C42 C41 C46 121.1(2) . . ?
C42 C41 P4 124.6(2) . . ?
C46 C41 P4 114.25(19) . . ?
C06B C01B C02B 115.7(2) . . ?
C06B C01B B2 121.9(2) . . ?
C02B C01B B2 122.3(2) . . ?
C31 C36 C35 118.0(2) . . ?
C31 C36 Si1 115.01(19) . . ?
C35 C36 Si1 127.0(2) . . ?
C36 C31 C32 121.1(3) . . ?
C36 C31 P3 113.84(19) . . ?
C32 C31 P3 125.1(2) . . ?
C92 C91 C96 115.4(2) . . ?
C92 C91 B1 120.0(2) . . ?
C96 C91 B1 124.4(2) . . ?
C12 C11 C16 120.5(2) . . ?
C12 C11 P1 124.8(2) . . ?
C16 C11 P1 114.72(19) . . ?
C21 C26 C25 118.2(2) . . ?
C21 C26 Si1 114.41(19) . . ?
C25 C26 Si1 127.2(2) . . ?
C05B C06B C01B 122.4(2) . . ?
C65 C66 C61 118.0(2) . . ?
C65 C66 Si2 127.5(2) . . ?
C61 C66 Si2 114.47(19) . . ?
C91B C96B C95B 122.2(2) . . ?
C45 C46 C41 118.0(2) . . ?
C45 C46 Si2 127.5(2) . . ?
C41 C46 Si2 114.55(18) . . ?
C55 C56 C51 118.7(2) . . ?
C55 C56 Si2 126.2(2) . . ?
C51 C56 Si2 114.9(2) . . ?
C64 C65 C66 120.9(2) . . ?
C94B C95B C96B 120.7(3) . . ?
C94B C95B C98B 119.8(2) . . ?
C96B C95B C98B 119.4(2) . . ?
C04B C05B C06B 121.0(2) . . ?
C04B C05B C08B 119.3(2) . . ?
C06B C05B C08B 119.5(2) . . ?
C04 C05 C06 120.7(2) . . ?
C04 C05 C08Z 121.3(10) . . ?
C06 C05 C08Z 117.5(10) . . ?
C04 C05 C08 119.1(7) . . ?
C06 C05 C08 120.1(8) . . ?
C14 C15 C16 121.0(2) . . ?
C85 C86 C81 122.6(2) . . ?
C62 C61 C66 121.5(2) . . ?
C62 C61 P6 123.9(2) . . ?
C66 C61 P6 114.67(19) . . ?
C15 C16 C11 118.3(2) . . ?
C15 C16 Si1 127.11(19) . . ?
C11 C16 Si1 114.57(19) . . ?
C44 C45 C46 121.2(2) . . ?
C34 C35 C36 120.8(3) . . ?
C12 C13 C14 120.2(3) . . ?
C113 C114 P1 112.8(2) . . ?
C03 C02 C01 122.1(2) . . ?
C65 C64 C63 120.2(3) . . ?
C03B C02B C01B 121.9(3) . . ?
C15 C14 C13 120.0(3) . . ?
C05 C06 C01 122.7(2) . . ?
C613 C614 P6 111.50(18) . . ?
C43 C42 C41 119.4(2) . . ?
C86 C81 C82 115.4(2) . . ?
C86 C81 B1 120.6(2) . . ?
C82 C81 B1 123.8(2) . . ?
C04B C03B C02B 121.0(3) . . ?
C04B C03B C07B 118.1(3) . . ?
C02B C03B C07B 120.9(3) . . ?
C26 C21 C22 121.0(3) . . ?
C26 C21 P2 114.19(19) . . ?
C22 C21 P2 124.8(2) . . ?
F085 C08B F086 106.3(2) . . ?
F085 C08B F084 106.3(2) . . ?
F086 C08B F084 105.6(2) . . ?
F085 C08B C05B 113.1(2) . . ?
F086 C08B C05B 113.2(2) . . ?
F084 C08B C05B 111.9(2) . . ?
C96B C91B C92B 115.8(2) . . ?
C96B C91B B2 122.2(2) . . ?
C92B C91B B2 122.0(2) . . ?
C72B C71B C76B 115.5(2) . . ?
C72B C71B B2 123.1(2) . . ?
C76B C71B B2 120.9(2) . . ?
C13 C12 C11 120.0(3) . . ?
C72 C71 C76 115.4(2) . . ?
C72 C71 B1 121.8(2) . . ?
C76 C71 B1 122.4(2) . . ?
C84 C85 C86 120.8(3) . . ?
C84 C85 C88 120.5(3) . . ?
C86 C85 C88 118.6(2) . . ?
C1N3 N3 C312 111.4(3) . . ?
C1N3 N3 C313 110.5(3) . . ?
C312 N3 C313 110.4(3) . . ?
C45 C44 C43 119.7(2) . . ?
C05B C04B C03B 117.9(2) . . ?
C95 C96 C91 122.3(3) . . ?
C24 C25 C26 120.5(3) . . ?
C82B C81B C86B 115.5(3) . . ?
C82B C81B B2 121.2(2) . . ?
C86B C81B B2 123.0(2) . . ?
C06 C01 C02 115.5(2) . . ?
C06 C01 B1 121.4(2) . . ?
C02 C01 B1 123.0(2) . . ?
C52 C51 C56 120.6(3) . . ?
C52 C51 P5 125.2(2) . . ?
C56 C51 P5 114.1(2) . . ?
C63 C62 C61 119.0(3) . . ?
C02 C03 C04 121.2(2) . . ?
C02 C03 C07 121.0(2) . . ?
C04 C03 C07 117.8(2) . . ?
C76B C75B C74B 121.2(2) . . ?
C76B C75B C78B 120.6(3) . . ?
C74B C75B C78B 118.1(3) . . ?
C93B C92B C91B 122.3(3) . . ?
C62 C63 C64 120.5(3) . . ?
C75B C76B C71B 122.1(2) . . ?
C95B C94B C93B 118.1(2) . . ?
C612 C611 P6 111.39(19) . . ?
C73 C72 C71 122.5(3) . . ?
C94 C93 C92 120.9(3) . . ?
C94 C93 C97 120.8(3) . . ?
C92 C93 C97 118.3(3) . . ?
C85B C86B C81B 122.2(3) . . ?
C85 C84 C83 118.0(3) . . ?
F881 C88 F882 106.5(3) . . ?
F881 C88 F883 105.6(3) . . ?
F882 C88 F883 105.5(3) . . ?
F881 C88 C85 113.3(3) . . ?
F882 C88 C85 112.6(3) . . ?
F883 C88 C85 112.6(2) . . ?
C93 C92 C91 122.6(3) . . ?
C05 C04 C03 117.9(2) . . ?
C112 C111 P1 112.7(2) . . ?
C93 C94 C95 118.2(2) . . ?
C73B C72B C71B 122.4(2) . . ?
C94 C95 C96 120.5(3) . . ?
C94 C95 C98 119.6(3) . . ?
C96 C95 C98 119.9(3) . . ?
C42 C43 C44 120.5(3) . . ?
C213 C214 P2 112.0(2) . . ?
C54 C55 C56 120.5(3) . . ?
C94B C93B C92B 120.9(2) . . ?
C94B C93B C97B 118.3(2) . . ?
C92B C93B C97B 120.7(3) . . ?
C412 C411 P4 113.4(2) . . ?
C33 C34 C35 120.2(3) . . ?
C83B C82B C81B 122.5(3) . . ?
C75 C76 C71 122.3(3) . . ?
C413 C414 P4 111.71(19) . . ?
C32 C33 C34 120.2(3) . . ?
F984 C98B F985 106.1(3) . . ?
F984 C98B F986 105.5(3) . . ?
F985 C98B F986 105.1(2) . . ?
F984 C98B C95B 114.2(2) . . ?
F985 C98B C95B 112.4(2) . . ?
F986 C98B C95B 112.7(2) . . ?
C33 C32 C31 119.8(3) . . ?
C83 C82 C81 122.0(2) . . ?
N6 C613 C614 113.0(2) . . ?
C23 C22 C21 119.6(3) . . ?
C25 C24 C23 120.5(3) . . ?
F784 C78B F785 107.1(3) . . ?
F784 C78B F786 105.7(2) . . ?
F785 C78B F786 104.8(2) . . ?
F784 C78B C75B 112.0(2) . . ?
F785 C78B C75B 113.5(2) . . ?
F786 C78B C75B 113.1(3) . . ?
N4 C413 C414 110.4(3) . . ?
N4B C413 C414 116.3(3) . . ?
C84 C83 C82 121.2(2) . . ?
C84 C83 C87 117.8(3) . . ?
C82 C83 C87 121.0(3) . . ?
C73B C74B C75B 117.7(3) . . ?
C75 C74 C73 118.3(3) . . ?
F074 C07B F076 111.2(3) . . ?
F074 C07B F075 103.3(3) . . ?
F076 C07B F075 103.0(3) . . ?
F074 C07B C03B 112.8(3) . . ?
F076 C07B C03B 114.6(3) . . ?
F075 C07B C03B 111.0(3) . . ?
C312 C311 P3 111.5(2) . . ?
C212 C211 P2 112.0(2) . . ?
N6 C612 C611 111.0(2) . . ?
C84B C85B C86B 120.6(3) . . ?
C84B C85B C88B 119.4(3) . . ?
C86B C85B C88B 119.9(3) . . ?
C22 C23 C24 120.2(3) . . ?
C74 C73 C72 120.6(3) . . ?
C74 C73 C77Z 114.5(8) . . ?
C72 C73 C77Z 124.8(8) . . ?
C74 C73 C77 122.3(5) . . ?
C72 C73 C77 116.9(5) . . ?
C53 C54 C55 119.8(3) . . ?
C87Z C83B C84B 117(3) . . ?
C87Z C83B C82B 122(2) . . ?
C84B C83B C82B 120.7(3) . . ?
C84B C83B C87B 120.8(4) . . ?
C82B C83B C87B 118.5(4) . . ?
C74B C73B C72B 121.0(3) . . ?
C74B C73B C77B 118.1(5) . . ?
C72B C73B C77B 120.8(5) . . ?
C74B C73B C77F 121.5(5) . . ?
C72B C73B C77F 117.1(5) . . ?
C74 C75 C76 120.9(3) . . ?
C74 C75 C78 119.5(3) . . ?
C76 C75 C78 119.5(3) . . ?
C313 C314 P3 111.3(2) . . ?
F071 C07 F073 106.3(3) . . ?
F071 C07 F072 106.6(3) . . ?
F073 C07 F072 105.5(2) . . ?
F071 C07 C03 113.1(2) . . ?
F073 C07 C03 112.3(3) . . ?
F072 C07 C03 112.4(3) . . ?
F982 C98 F981 107.0(3) . . ?
F982 C98 F983 106.2(3) . . ?
F981 C98 F983 103.7(3) . . ?
F982 C98 C95 113.2(3) . . ?
F981 C98 C95 112.9(3) . . ?
F983 C98 C95 113.2(3) . . ?
C53 C52 C51 119.4(3) . . ?
F974 C97B F976 106.7(3) . . ?
F974 C97B F975 106.2(2) . . ?
F976 C97B F975 106.4(2) . . ?
F974 C97B C93B 111.3(2) . . ?
F976 C97B C93B 113.2(2) . . ?
F975 C97B C93B 112.6(3) . . ?
C54 C53 C52 121.0(3) . . ?
F971 C97 F973 105.6(2) . . ?
F971 C97 F972 106.9(3) . . ?
F973 C97 F972 105.0(3) . . ?
F971 C97 C93 114.1(3) . . ?
F973 C97 C93 112.7(2) . . ?
F972 C97 C93 111.9(2) . . ?
C83B C84B C85B 118.4(3) . . ?
N2 C213 C214 114.1(3) . . ?
N1 C113 C114 115.6(2) . . ?
C81 B1 C01 104.9(2) . . ?
C81 B1 C71 114.1(2) . . ?
C01 B1 C71 112.2(2) . . ?
C81 B1 C91 112.0(2) . . ?
C01 B1 C91 110.4(2) . . ?
C71 B1 C91 103.5(2) . . ?
F884 C88B F885 108.2(4) . . ?
F884 C88B F886 106.1(4) . . ?
F885 C88B F886 104.3(3) . . ?
F884 C88B C85B 113.1(3) . . ?
F885 C88B C85B 112.2(3) . . ?
F886 C88B C85B 112.4(3) . . ?
C01B B2 C71B 112.1(2) . . ?
C01B B2 C81B 112.4(2) . . ?
C71B B2 C81B 102.4(2) . . ?
C01B B2 C91B 105.3(2) . . ?
C71B B2 C91B 113.2(2) . . ?
C81B B2 C91B 111.8(2) . . ?
N3 C313 C314 112.9(3) . . ?
F871 C87 F873 107.3(3) . . ?
F871 C87 F872 104.3(3) . . ?
F873 C87 F872 106.2(3) . . ?
F871 C87 C83 112.8(3) . . ?
F873 C87 C83 113.4(3) . . ?
F872 C87 C83 112.3(3) . . ?
C2S1 O1S1 C3S1 122.5(5) . . ?
N3 C312 C311 111.1(3) . . ?
N4B C412 C411 120.3(4) . . ?
N4 C412 C411 120.1(3) . . ?
F782 C78 F783 106.0(3) . . ?
F782 C78 F781 103.9(4) . . ?
F783 C78 F781 107.4(3) . . ?
F782 C78 C75 112.1(3) . . ?
F783 C78 C75 113.2(4) . . ?
F781 C78 C75 113.5(3) . . ?
N2 C212 C211 113.1(3) . . ?
C4S1 C3S1 O1S1 120.6(5) . . ?
N1 C112 C111 116.5(3) . . ?
C4S2 C3S2 O1S2 111.0(5) . . ?
O1S1 C2S1 C1S1 121.7(6) . . ?
C2S2 O1S2 C3S2 114.0(7) . . ?
C1S2 C2S2 O1S2 119.2(7) . . ?
C412 N4 C413 116.2(3) . . ?
C412 N4 C1N4 111.8(4) . . ?
C413 N4 C1N4 108.7(3) . . ?
C412 N4B C413 123.0(6) . . ?
C412 N4B C2N4 110.3(7) . . ?
C413 N4B C2N4 110.0(7) . . ?
F776 C77B F774 104.2(11) . . ?
F776 C77B F775 105.5(12) . . ?
F774 C77B F775 106.3(11) . . ?
F776 C77B C73B 114.9(11) . . ?
F774 C77B C73B 115.4(9) . . ?
F775 C77B C73B 109.7(10) . . ?
F77C C77F F77B 107.6(12) . . ?
F77C C77F F77A 105.6(12) . . ?
F77B C77F F77A 107.7(13) . . ?
F77C C77F C73B 114.7(11) . . ?
F77B C77F C73B 112.6(11) . . ?
F77A C77F C73B 108.2(11) . . ?
F875 C87B F876 107.4(6) . . ?
F875 C87B F874 109.0(7) . . ?
F876 C87B F874 105.5(6) . . ?
F875 C87B C83B 111.3(5) . . ?
F876 C87B C83B 111.4(6) . . ?
F874 C87B C83B 111.8(5) . . ?
C83B C87Z F87B 119(4) . . ?
C83B C87Z F87C 125(4) . . ?
F87B C87Z F87C 93(3) . . ?
C83B C87Z F87A 122(4) . . ?
F87B C87Z F87A 92(3) . . ?
F87C C87Z F87A 97(3) . . ?
F081 C08 F083 105.8(12) . . ?
F081 C08 F082 110.7(14) . . ?
F083 C08 F082 105.0(15) . . ?
F081 C08 C05 115.4(12) . . ?
F083 C08 C05 112.7(13) . . ?
F082 C08 C05 106.7(12) . . ?
F08B C08Z F08A 103.6(18) . . ?
F08B C08Z F08C 103.4(16) . . ?
F08A C08Z F08C 104.6(16) . . ?
F08B C08Z C05 120.7(18) . . ?
F08A C08Z C05 109.7(16) . . ?
F08C C08Z C05 113.2(16) . . ?
F771 C77 F773 106.4(9) . . ?
F771 C77 F772 107.5(7) . . ?
F773 C77 F772 105.3(10) . . ?
F771 C77 C73 111.7(9) . . ?
F773 C77 C73 112.2(9) . . ?
F772 C77 C73 113.3(7) . . ?
F77F C77Z F77D 108.2(16) . . ?
F77F C77Z F77E 102.9(15) . . ?
F77D C77Z F77E 103.7(15) . . ?
F77F C77Z C73 116.9(14) . . ?
F77D C77Z C73 113.5(14) . . ?
F77E C77Z C73 110.3(14) . . ?
C513 C514 P5 111.8(9) . . ?
N5 C513 C514 111.1(8) . . ?
N5 C512 C511 110.3(11) . . ?
C512 C511 P5 112.6(11) . . ?
C512 N5 C1N5 115.3(12) . . ?
C512 N5 C513 111.4(7) . . ?
C1N5 N5 C513 109.9(12) . . ?
C51T C51R N5Z 113(3) . . ?
N5Z C51S C51U 116(3) . . ?
C51R C51T P5 112(3) . . ?
C51S C51U P5 108(3) . . ?
C51S N5Z C1NZ 103(3) . . ?
C51S N5Z C51R 106(2) . . ?
C1NZ N5Z C51R 103(4) . . ?

_refine_diff_density_max         1.502
_refine_diff_density_min         -1.134
_refine_diff_density_rms         0.082

_shelxl_version_number           2013-3


# start Validation Reply Form
_vrf_PLAT213_a14143_final        
;
PROBLEM: Atom F87C            has ADP max/min Ratio .....        6.3 prolat
RESPONSE: This fluorine atom is on one of the BArF counteranions and 
is involved in a rotational disorder of the CF3 group.  Modeling 
this disorder and applying mild ISOR restraints did not fully 
resolve the issue.
;
_vrf_PLAT213_a14143_final_2      PROBLEM:
_chemical_properties_physical    ', Air-sensitive,Moisture-sensitive'
